precursor_mz
float32
45
2.68k
precursor_charge
int32
-2
3
mzs
sequencelengths
5
512
intensities
sequencelengths
5
512
collision_energy
stringclasses
573 values
instrument_type
stringclasses
74 values
in_silico
bool
2 classes
smiles
stringlengths
3
442
adduct
stringclasses
71 values
compound_class
stringclasses
677 values
553.483765
-1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC
[M-H]-
Diacylglycerols
243.101578
1
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10-20-40
cfm-predict 4
true
Oc1oc2c(c1C(O)c1ccccc1)CCC=C2
[M+H]+
null
225.148514
1
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10-20-40
cfm-predict 4
true
CC(=O)CCC=C(CCC=C(C)C)C(=O)O
[M+H]+
Unsaturated fatty acids
546.32251
-1
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10-20-40
cfm-predict 4
true
CC(C(CC1(C)OC1(C)C)OC(=O)c1cccnc1)C1CCC2C3C(O)C=C4CC(=O)C=CC4(C)C3CCC12C
[M-H]-
Ergostane steroids
339.15506
1
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10-20-40
cfm-predict 4
true
COC1=NC(OC)(C(C)C)C(=O)NC1(O)C(O)c1ccc(O)cc1
[M+H]+
Pyrazine and Piperazine alkaloids
341.209991
1
[ 341.0369873046875, 341.06298828125, 341.0989990234375, 341.20599365234375, 341.22698974609375, 359.0260009765625, 377.0159912109375 ]
[ 0.009999999776482582, 0.014000000432133675, 0.03799999877810478, 1, 0.05700000002980232, 0.009999999776482582, 0.007000000216066837 ]
null
Orbitrap
false
CC1C(=O)CC2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1
[M+Na]+
Labdane diterpenoids
346.096985
1
[ 50.538299560546875, 58.01676940917969, 82.4034194946289, 118.66297912597656, 120.1495590209961, 121.052490234375, 121.06324768066406, 123.06743621826172, 132.0438995361328, 133.05184936523438, 136.07554626464844, 147.06692504882812, 149.04571533203125, 150.05377197265625, 151.06137084960938, 162.05377197265625, 163.06094360351562, 164.0695343017578, 181.01748657226562, 195.03326416015625, 197.22125244140625, 198.43511962890625, 208.00442504882812, 209.2264404296875, 213.04383850097656, 222.17100524902344, 223.02804565429688, 223.89068603515625, 236.06036376953125, 328.0857849121094, 346.09588623046875 ]
[ 0.0004026679089292884, 0.0004911759751848876, 0.0005459458334371448, 0.0005704827490262687, 0.0004997930955141783, 0.0017546798335388303, 0.0005050509935244918, 0.0008760254713706672, 0.0018855433445423841, 0.0006248144200071692, 0.00809191633015871, 0.001036537578329444, 0.001872982713393867, 0.000661327678244561, 0.00238592061214149, 0.0010743653401732445, 0.0006382513092830777, 0.0017602298175916076, 0.042764004319906235, 0.19959987699985504, 0.0004688299086410552, 0.000525790557730943, 0.0005659550661221147, 0.0010217862436547875, 0.0009969573002308607, 0.0009322558180429041, 1, 0.0006617658073082566, 0.0005520800477825105, 0.005054745823144913, 0.04710236191749573 ]
null
Orbitrap
false
COc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C
[M+H]+
null
672.25
1
[ 101.53600311279297, 119.0510025024414, 129.06100463867188, 147.04400634765625, 148.0469970703125, 157.06900024414062, 163.04200744628906, 189.09300231933594, 201.0540008544922, 257.010009765625, 275.093994140625, 276.09100341796875, 277.10101318359375, 293.10198974609375, 294.10699462890625, 299.1919860839844, 299.2330017089844, 671.2360229492188 ]
[ 0.013000000268220901, 0.01600000075995922, 0.01899999938905239, 1, 0.09099999815225601, 0.013000000268220901, 0.014000000432133675, 0.010999999940395355, 0.014000000432133675, 0.010999999940395355, 0.29899999499320984, 0.027000000700354576, 0.012000000104308128, 0.11500000208616257, 0.01600000075995922, 0.012000000104308128, 0.010999999940395355, 0.01899999938905239 ]
null
null
false
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O
[M+H4N]+
Iridoids monoterpenoids
640.316345
1
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10-20-40
cfm-predict 4
true
C=CC(C)(C)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1c1nc(C(=O)OC)cs1)C(C)C
[M+H]+
Linear peptides
277.059998
1
[ 186.08900451660156, 186.09300231933594, 186.09500122070312, 208.0709991455078, 208.0760040283203, 208.93800354003906, 236.98500061035156, 276.92498779296875, 276.95098876953125, 276.97698974609375, 277.0069885253906, 277.0369873046875, 277.0559997558594, 277.072998046875, 277.0849914550781, 277.0929870605469, 277.1029968261719, 277.1090087890625, 277.1189880371094, 277.125, 277.13299560546875, 277.1400146484375, 277.1510009765625, 277.1759948730469, 277.2130126953125, 294.9179992675781, 303.2239990234375, 312.9280090332031 ]
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10
Orbitrap
false
O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2nc2n1CCC2
[M+H]+
null
333.170746
-1
[ 39.02402114868164, 41.039669036865234, 43.055320739746094, 44.998199462890625, 53.00328826904297, 55.01893997192383, 59.013851165771484, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.05023956298828, 73.02950286865234, 75.04515075683594, 83.01384735107422, 85.02950286865234, 85.06588745117188, 87.04515075683594, 89.06079864501953, 99.04515075683594, 101.06079864501953, 103.07644653320312, 159.08154296875, 165.1284942626953, 173.09718322753906, 181.12339782714844, 187.1128387451172, 189.1284942626953, 191.14413452148438, 195.13905334472656, 199.1128387451172, 203.10775756835938, 203.14413452148438, 207.13905334472656, 211.07644653320312, 213.05572509765625, 213.09210205078125, 215.0713653564453, 215.10775756835938, 217.08702087402344, 217.12339782714844, 219.10267639160156, 221.15469360351562, 225.09210205078125, 227.0713653564453, 227.10775756835938, 229.08702087402344, 229.12339782714844, 231.10267639160156, 233.11831665039062, 235.13397216796875, 237.1496124267578, 241.08702087402344, 243.10267639160156, 245.11831665039062, 247.0975799560547, 247.13397216796875, 249.1132354736328, 249.1496124267578, 257.1183166503906, 259.09759521484375, 259.13397216796875, 261.11322021484375, 261.1496276855469, 263.1288757324219, 263.165283203125, 265.14453125, 271.17034912109375, 275.1288757324219, 279.1601867675781, 285.1496276855469, 287.165283203125, 289.108154296875, 289.180908203125, 291.1238098144531, 293.1394348144531, 297.1496276855469, 299.1288757324219, 305.17584228515625, 307.15509033203125, 313.14453125, 315.1601867675781, 317.1394348144531, 331.15509033203125, 333.1707458496094 ]
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10-20-40
cfm-predict 4
true
C=C(C)C(=O)OCC1CCCC(C)=CC(O)C2C(=C)C(=O)OC2C1
[M-H]-
Germacrane sesquiterpenoids
391.248993
1
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null
Orbitrap
false
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
[M+H]+
Monacolins and Monacolin derivatives
249.148514
1
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35HCD
ESI-QFT
false
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21
[M+H]+
Germacrane sesquiterpenoids
312.142578
-1
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10-20-40
cfm-predict 4
true
CNC(=O)OCC1N=C(N)N2CCC(O)(O)C23N=C(N)NC13
[M-H]-
Imidazole alkaloids
391.284302
1
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40
LC-ESI-QTOF
false
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C
[M+H]+
Cholane steroids
773.301514
1
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10-20-40
cfm-predict 4
true
C=C(C)C1(OC(=O)c2ccccc2)C(OC(C)=O)C(C)C2(O)C(C(OC(C)=O)C3(COC(C)=O)OC4(C(OC(C)=O)C(C)CC24)C3OC(C)=O)C1OC(C)=O
[M+H]+
Daphnane diterpenoids
104.0709
1
[ 68.05000305175781, 69.03399658203125, 86.06099700927734, 87.04499816894531, 104.07099914550781 ]
[ 0.02199999988079071, 0.31200000643730164, 0.24799999594688416, 1, 0.03700000047683716 ]
HCD (NCE 20-30-40%)
LC-ESI-QFT
false
NCCCC(=O)O
[M+H]+
Aminoacids
471.347992
-1
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10-20-40
cfm-predict 4
true
CC1C(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
[M-H]-
Ursane and Taraxastane triterpenoids
366.263611
1
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40 V
LC-ESI-QTOF
false
C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1
[M+H4N]+
Eudesmane sesquiterpenoids
677.22876
1
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[ 0.004774012602865696, 0.03118675760924816, 0.004825904034078121, 0.004306989721953869, 0.06289242953062057, 0.002905920846387744, 0.07845985889434814, 0.08162523806095123, 0.12080328166484833, 0.08152145892381668, 0.0848425105214119, 0.004099423997104168, 0.022365212440490723, 0.0004151315370108932, 0.0055004931055009365, 0.002127549145370722, 0.004566446878015995, 0.008354522287845612, 0.14446577429771423, 0.26656633615493774, 0.17248715460300446, 0.04026775807142258, 0.008873436599969864, 0.03227647766470909, 0.019718747586011887, 0.6194281578063965, 0.07576150447130203, 0.059415701776742935, 0.07788905501365662, 0.012402054853737354, 0.1022261455655098, 0.05479736253619194, 0.14882466197013855, 0.04903741553425789, 0.12619999051094055, 0.02402573823928833, 0.03175756335258484, 0.05588708445429802, 0.061595141887664795, 0.08562088012695312, 0.07840797305107117, 0.017746873199939728, 0.025582481175661087, 0.04945254698395729, 0.01385501492768526, 0.029630014672875404, 0.025063566863536835, 0.012817186303436756, 0.055938974022865295, 0.07342639565467834, 0.05645788833498955, 0.1287945657968521, 0.019614964723587036, 0.016397695988416672, 0.010949094779789448, 0.11639250814914703, 0.019511181861162186, 0.1204400360584259, 0.029630014672875404, 0.033314306288957596, 0.02215764671564102, 0.021171709522604942, 0.18888485431671143, 0.06797779351472855, 0.004774012602865696, 0.04784391075372696, 0.2096933275461197, 0.07212910801172256, 0.03585698828101158, 0.005344818811863661, 0.026360852643847466, 0.07503502815961838, 0.29079964756965637, 0.08183280378580093, 0.011104769073426723, 0.022417103871703148, 0.02511545829474926, 0.018629027530550957, 0.04991956800222397, 0.1447252333164215, 0.08224793523550034, 0.024596543982625008, 0.2689533531665802, 0.0009340459946542978, 0.15069274604320526, 0.009807482361793518, 0.007783716544508934, 0.007628042250871658, 0.012090706266462803, 0.002387006301432848, 0.4331897795200348, 0.002905920846387744, 0.012142597697675228, 0.6815941333770752, 0.010637746192514896, 0.03087540902197361, 0.0406309999525547, 0.02890353463590145, 0.030148928984999657, 0.0003113486454822123, 0.028332727029919624, 0.011935031972825527, 0.0231435839086771, 0.00015567432274110615, 0.006590213160961866, 0.0039956411346793175, 0.18260598182678223, 0.04877795651555061, 0.0015567432856187224, 0.0004151315370108932, 0.0022832234390079975, 0.006278864573687315, 0.006953453179448843, 0.0015567432856187224, 0.031238649040460587, 0.009963156655430794, 0.08811166882514954, 0.047999583184719086, 0.02412952110171318, 0.14342795312404633, 0.08276685327291489, 0.00513725308701396, 0.012090706266462803, 0.00316537800244987, 0.07545015960931778, 0.005656167399138212, 0.04872606322169304, 0.05490114539861679, 0.0010378288570791483, 0.03601266071200371, 0.00913289375603199, 0.3337138593196869, 0.025374915450811386, 0.19578641653060913, 0.0231435839086771, 0.05889678746461868, 0.04846660792827606, 0.09433864057064056, 0.7563696503639221, 0.022313321009278297, 0.034715376794338226, 0.016449587419629097, 0.026724092662334442, 0.013387992046773434, 0.030615951865911484, 0.07280369102954865, 0.05054226517677307, 0.04639095067977905, 0.05557573586702347, 0.03928182274103165, 0.03928182274103165, 0.10663691908121109, 0.016138238832354546, 0.07737014442682266, 0.01587878167629242, 0.046909864991903305, 0.016709044575691223, 0.02589382976293564, 0.015048518776893616, 0.02589382976293564, 0.024440869688987732, 0.0287997517734766, 0.16496290266513824, 0.06107622757554054, 0.041046131402254105, 0.22271807491779327, 0.022468995302915573, 0.04161693900823593, 0.2427481710910797, 0.037880752235651016, 0.050179027020931244, 0.014373930171132088, 0.02044522948563099, 0.12573297321796417, 0.011675574816763401, 0.04846660792827606, 1 ]
10-20-40
cfm-predict 4
true
COC(=O)CCc1c(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OCC(O)C(O)C2O)cc2occc2c1OC
[M+H]+
null
177.102005
1
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[ 0.010999999940395355, 0.017999999225139618, 0.014000000432133675, 0.010999999940395355, 0.010999999940395355, 0.023000000044703484, 0.014000000432133675, 0.014000000432133675, 0.012000000104308128, 0.014999999664723873, 0.010999999940395355, 1, 0.017000000923871994, 0.01600000075995922, 0.020999999716877937, 0.05900000035762787, 0.014000000432133675, 0.013000000268220901, 0.014999999664723873 ]
null
null
false
NCCc1c[nH]c2ccc(O)cc12
[M+H]+
Simple indole alkaloids
319.227905
-1
[ 59.013450622558594, 127.07642364501953, 155.07093811035156, 163.14895629882812, 203.1802520751953, 257.226806640625, 275.23822021484375, 301.21710205078125, 319.22747802734375 ]
[ 0.03356856852769852, 0.07866983860731125, 0.6248120069503784, 0.2382834106683731, 0.05510199815034866, 0.35921844840049744, 0.029965069144964218, 0.6858593821525574, 1 ]
10.0 eV
LC-ESI-QTOF
false
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)O
[M-H]-
Hydroxy-hydroperoxyeicosatetraenoic acids
1,514.105835
-1
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10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
[M-H]-
Glycerophosphoglycerophosphoglycerols
177.039993
1
[ 151.0540008544922, 169.06500244140625, 176.06199645996094, 177.06500244140625, 177.06900024414062, 179.05999755859375 ]
[ 0.17299999296665192, 0.12200000137090683, 1, 0.6330000162124634, 0.4300000071525574, 0.0820000022649765 ]
null
Orbitrap
false
OCC(O)c1oc(O)c(O)c1O
[M+H]+
null
583.529602
1
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10-20-40
cfm-predict 4
true
CC(C)CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC(C)C
[M+H]+
Triacylglycerols
483.311584
-1
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10-20-40
cfm-predict 4
true
CC1C(=O)C(=O)CC2C3(C)CCC4(C)C5CC(C)(C(=O)O)CCC5(C)CCC4(C)C3CCC12C=O
[M-H]-
Friedelane triterpenoids
823.395813
1
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10-20-40
cfm-predict 4
true
CC1(C(=O)O)CCCC2(C)C3CCC4(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CC3(CCC12)CC4(C)O
[M+H]+
Kaurane and Phyllocladane diterpenoids
534.306152
1
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10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1CCC2(C)C3CCC(=CC(=O)N(C)CCO)C(C)C3C(=O)C(O)C2C1(C)C(=O)OC
[M+H]+
Cassane diterpenoids
567.093262
-1
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10-20-40
cfm-predict 4
true
COc1cc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)ccc1O
[M-H]-
Flavones
531.186096
1
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10-20-40
cfm-predict 4
true
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(O)C(O)C1OC)CC(C)(O)C3
[M+H]+
Anthracyclines
573.15802
1
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35HCD
ESI-QFT
false
COc1cc(C=CCO)cc(OC)c1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
[M+K]+
null
257.226379
1
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10-20-40
cfm-predict 4
true
CC(C)=CCCC(C)C1CCC(C)c2ccccc21
[M+H]+
Serrulatane and Biflorane diterpenoids
273.983948
1
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65HCD
ESI-QFT
false
COC(=O)C1=CCCN(C)C1
[M+K]+
null
437.145569
1
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10-20-40
cfm-predict 4
true
COC(=O)Nc1ccc(C(=O)Nc2coc(C(=O)NCCc3c[nH]c4ccccc34)c2)o1
[M+H]+
null
453.136993
1
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null
ESI-QFT
false
CC(=O)c1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1
[M+Na]+
null
343.123505
1
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35HCD
ESI-QFT
false
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
[M+H]+
Disaccharides
849.790588
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC
[M+H]+
Triacylglycerols
736.15094
1
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10-20-40
cfm-predict 4
true
COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
[M+H]+
Anthocyanidins
319.049988
1
[ 68.99700164794922, 79.01799774169922, 79.05400085449219, 81.03299713134766, 91.05400085449219, 97.02799987792969, 103.05400085449219, 105.04399871826172, 105.06999969482422, 109.02799987792969, 115.05400085449219, 121.02799987792969, 124.01499938964844, 137.0229949951172, 147.04400634765625, 153.01800537109375, 153.0290069580078, 171.04400634765625, 179.03399658203125, 203.03399658203125, 217.0489959716797, 219.0279998779297, 245.04400634765625, 325.18798828125 ]
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100
Orbitrap
false
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
[M+H]+
Flavonols
927.74469
-1
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10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
[M-H]-
Triacylglycerols
138.054993
1
[ 53.23204040527344, 55.5948600769043, 57.71718978881836, 62.95698928833008, 65.03932189941406, 66.49897766113281, 70.54817962646484, 95.04971313476562, 121.02874755859375, 136.18728637695312, 138.0550537109375, 139.0392608642578, 146.81851196289062, 219.52777099609375 ]
[ 0.0022130231373012066, 0.0024662211071699858, 0.0026271874085068703, 0.0020453394390642643, 0.004758154507726431, 0.0019720131531357765, 0.0020277095027267933, 0.0769721195101738, 1, 0.002387651242315769, 0.5448188185691833, 0.010937171056866646, 0.0025258571840822697, 0.0026662738528102636 ]
null
Orbitrap
false
NC(=O)c1ccccc1O
[M+H]+
Simple phenolic acids
499.280701
1
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40 V
LC-ESI-QTOF
false
CC1=CC(C)CC(C)C(Cc2cnco2)OC(=O)C(C)=CC(C)CC(C)C(Cc2cnco2)OC1=O
[M+H]+
null
329.175842
-1
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10-20-40
cfm-predict 4
true
CC1c2cc(O)oc2C=C2C1CCC1C(C)(C(=O)O)CCCC21C
[M-H]-
Podocarpane diterpenoids
305.109985
1
[ 115.0469970703125, 128.0540008544922, 139.04299926757812, 141.05999755859375, 151.04200744628906, 152.05099487304688, 153.05499267578125, 163.04299926757812, 164.0489959716797, 165.0570068359375, 166.05999755859375, 176.04800415039062, 177.05499267578125, 178.06399536132812, 179.06900024414062, 180.07400512695312, 181.052001953125, 187.03599548339844, 188.0469970703125, 189.05499267578125, 190.06199645996094, 191.07000732421875, 192.04100036621094, 192.0749969482422, 193.04800415039062, 193.08399963378906, 194.0590057373047, 200.04600524902344, 201.0540008544922, 202.06199645996094, 203.0679931640625, 204.06700134277344, 204.0780029296875, 205.04800415039062, 206.05299377441406, 207.06399536132812, 215.0679931640625, 218.05499267578125, 219.06199645996094, 220.0709991455078, 221.04299926757812, 221.0780029296875, 231.06199645996094, 235.06100463867188, 259.0769958496094 ]
[ 0.00800000037997961, 0.009999999776482582, 0.012000000104308128, 0.013000000268220901, 0.03099999949336052, 0.11100000143051147, 0.029999999329447746, 0.017999999225139618, 0.032999999821186066, 0.25699999928474426, 0.03799999877810478, 0.08799999952316284, 0.08399999886751175, 1, 0.30000001192092896, 0.035999998450279236, 0.008999999612569809, 0.010999999940395355, 0.029999999329447746, 0.8119999766349792, 0.3700000047683716, 0.28700000047683716, 0.00800000037997961, 0.050999999046325684, 0.014000000432133675, 0.013000000268220901, 0.004999999888241291, 0.027000000700354576, 0.05900000035762787, 0.3970000147819519, 0.12999999523162842, 0.013000000268220901, 0.01600000075995922, 0.04699999839067459, 0.01600000075995922, 0.0430000014603138, 0.004999999888241291, 0.03400000184774399, 0.023000000044703484, 0.006000000052154064, 0.008999999612569809, 0.007000000216066837, 0.009999999776482582, 0.012000000104308128, 0.006000000052154064 ]
60
QTOF
false
Nc1nc(=O)c(OC2OC(CO)C(O)C(O)C2O)c(N)[nH]1
[M+H]+
null
958.398621
-1
[ 41.01451873779297, 41.998538970947266, 43.01893997192383, 43.03017044067383, 44.014190673828125, 49.00836944580078, 51.02402114868164, 55.055320739746094, 56.998199462890625, 57.03459167480469, 57.07096862792969, 58.04106903076172, 59.013851165771484, 59.05023956298828, 60.05672073364258, 65.0396728515625, 70.04106903076172, 72.05671691894531, 77.0396728515625, 80.9651870727539, 83.06147003173828, 87.00877380371094, 91.0553207397461, 93.07096862792969, 94.04106903076172, 95.08661651611328, 96.05671691894531, 96.96009826660156, 97.1022720336914, 98.07237243652344, 98.97575378417969, 100.08802032470703, 102.01966857910156, 110.97575378417969, 122.97575378417969, 124.99140167236328, 127.00704956054688, 136.95501708984375, 138.97067260742188, 140.98631286621094, 143.00196838378906, 145.0176239013672, 148.95501708984375, 150.97067260742188, 165.9815673828125, 166.965576171875, 168.98123168945312, 170.99688720703125, 173.0125274658203, 175.02818298339844, 181.9764862060547, 183.99212646484375, 186.00778198242188, 188.0234375, 190.03907775878906, 698.3631591796875, 724.3424072265625, 726.3580322265625, 746.3883056640625, 756.3685913085938, 769.3678588867188, 771.383544921875, 772.3675537109375, 772.4151611328125, 773.399169921875, 774.3831787109375, 775.4148559570312, 777.4304809570312, 782.3631591796875, 784.3787841796875, 786.3944091796875, 788.4100952148438, 790.4257202148438, 792.44140625, 798.3944091796875, 800.4100952148438, 812.3737182617188, 814.3893432617188, 816.405029296875, 818.420654296875, 820.436279296875, 822.2985229492188, 822.4519653320312, 824.314208984375, 830.420654296875, 842.38427734375, 844.39990234375, 846.4155883789062, 848.325439453125, 848.4312133789062, 856.39990234375, 857.3032836914062, 858.3348999023438, 860.2890625, 862.3046875, 864.3203125, 866.3359985351562, 871.3189697265625, 873.3345947265625, 874.3046875, 876.3203125, 878.3359985351562, 878.4417724609375, 880.3516235351562, 884.36181640625, 896.3505859375, 897.3345947265625, 898.341064453125, 898.3662109375, 899.3502197265625, 900.3203125, 900.3455200195312, 900.3567504882812, 902.3359985351562, 902.3723754882812, 904.3516235351562, 904.3880004882812, 906.3673095703125, 906.4036865234375, 908.3829345703125, 912.3455200195312, 912.3567504882812, 914.3611450195312, 914.3723754882812, 916.3767700195312, 926.3723754882812, 928.3516235351562, 928.3880004882812, 930.3673095703125, 930.4036865234375, 932.3829345703125, 940.3880004882812, 941.3720703125, 942.3673095703125, 956.3829345703125, 958.3985595703125 ]
[ 0.23476365208625793, 0.1823902428150177, 0.0082251513376832, 0.07407590746879578, 0.005301753990352154, 0.004310771822929382, 0.004310771822929382, 0.004905361216515303, 0.004211673978716135, 0.0032206918112933636, 0.01322961039841175, 0.02304033376276493, 0.0002477455127518624, 0.004558517597615719, 0.002873847959563136, 0.0038152809720486403, 0.00009909820801112801, 0.0004459419287741184, 0.006144088692963123, 0.08542265743017197, 0.0025270043406635523, 0.012436824850738049, 0.43424832820892334, 0.0012387275928631425, 0.000049549104005564004, 0.00009909820801112801, 0.000049549104005564004, 1, 0.0019819641020148993, 0.00009909820801112801, 0.0180854219943285, 0.0002477455127518624, 0.0032206918112933636, 0.054454464465379715, 0.0713011622428894, 0.009513427503407001, 0.00971162412315607, 0.018234070390462875, 0.05014369264245033, 0.10628282278776169, 0.01278366893529892, 0.012288177385926247, 0.01204043161123991, 0.01407194510102272, 0.03602219745516777, 0.11629174649715424, 0.06971558928489685, 0.0011891784379258752, 0.00019819641602225602, 0.006738678086549044, 0.018580913543701172, 0.10355762392282486, 0.0014864731347188354, 0.003418888198211789, 0.010504409670829773, 0.004063026513904333, 0.0023288079537451267, 0.005153106525540352, 0.014765632338821888, 0.008968387730419636, 0.0031711426563560963, 0.0034684371203184128, 0.0036170845851302147, 0.0005945892189629376, 0.008621543645858765, 0.004409870132803917, 0.008621543645858765, 0.002873847959563136, 0.005846794229000807, 0.0009414329542778432, 0.00639183446764946, 0.0019819641020148993, 0.0019324150634929538, 0.0046576159074902534, 0.004756713751703501, 0.0036170845851302147, 0.0052522048354148865, 0.0021306113339960575, 0.02234664559364319, 0.005747695919126272, 0.009562976658344269, 0.003914379049092531, 0.0002972946094814688, 0.017788128927350044, 0.005698146764189005, 0.017589932307600975, 0.004855812061578035, 0.007680111099034548, 0.0057972450740635395, 0.01139629352837801, 0.005648597609251738, 0.0033197898883372545, 0.0002477455127518624, 0.005301753990352154, 0.006590030621737242, 0.025914181023836136, 0.07140025496482849, 0.0032702407333999872, 0.0037161826621741056, 0.004459419287741184, 0.0041125756688416, 0.008373798802495003, 0.0025270043406635523, 0.00971162412315607, 0.0015360221732407808, 0.002873847959563136, 0.0035675354301929474, 0.006193637847900391, 0.016351204365491867, 0.007779209408909082, 0.010851253755390644, 0.007680111099034548, 0.0158061645925045, 0.007729660253971815, 0.016995342448353767, 0.004459419287741184, 0.005747695919126272, 0.006144088692963123, 0.007927856408059597, 0.009463878348469734, 0.005103557836264372, 0.005945892538875341, 0.024130413308739662, 0.006738678086549044, 0.07952631264925003, 0.00906748604029417, 0.009166584350168705, 0.014319690875709057, 0.0047071645967662334, 0.020116936415433884, 0.0021306113339960575, 0.09969279915094376, 0.0658012107014656, 0.033544741570949554, 0.006986423395574093, 0.660489559173584 ]
10-20-40
cfm-predict 4
true
CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O
[M-H]-
Ahp-containing cyclodepsipeptides
197.080994
1
[ 51.142730712890625, 60.90203094482422, 65.0389175415039, 67.05449676513672, 79.05431365966797, 81.03346252441406, 91.05433654785156, 92.42977905273438, 93.03349304199219, 93.06989288330078, 95.04900360107422, 97.06475067138672, 103.05404663085938, 104.34517669677734, 107.0489273071289, 108.02014923095703, 109.02777862548828, 110.03607940673828, 111.04389190673828, 118.72142791748047, 121.0645523071289, 123.04389190673828, 124.05120849609375, 125.05951690673828, 126.95498657226562, 127.86250305175781, 134.05979919433594, 139.0750732421875, 139.23422241210938, 141.0545196533203, 144.51144409179688, 148.05177307128906, 151.03863525390625, 153.51686096191406, 154.0259246826172, 165.02500915527344, 169.04920959472656, 176.0455780029297, 193.1972198486328, 197.08035278320312, 197.10089111328125, 241.53582763671875, 297.0367431640625, 300.84747314453125, 343.3802185058594, 385.9783935546875 ]
[ 0.001361963921226561, 0.0016318971756845713, 0.34261354804039, 0.0028204643167555332, 0.0024127974174916744, 0.0017911515897139907, 0.010886487551033497, 0.002344545442610979, 0.31034329533576965, 0.03151639923453331, 0.009807984344661236, 0.007615929935127497, 0.007286968175321817, 0.001887073158286512, 0.014493386261165142, 0.0016614114865660667, 0.0034759286791086197, 0.1708148717880249, 1, 0.0023562281858175993, 0.0408269427716732, 0.010519403032958508, 0.0030067735351622105, 0.6567851305007935, 0.0024724409449845552, 0.001660181675106287, 0.03507963940501213, 0.0028973245061933994, 0.0015740982489660382, 0.003229975700378418, 0.0016810876550152898, 0.00240418897010386, 0.26677951216697693, 0.017321228981018066, 0.0037766059394925833, 0.008955758064985275, 0.5382647514343262, 0.0019676226656883955, 0.0015943893231451511, 0.09104067832231522, 0.003130979835987091, 0.0016626411816105247, 0.0015802470734342933, 0.0018102129688486457, 0.0019202767871320248, 0.001627592951990664 ]
null
Orbitrap
false
CCOC(=O)c1ccc(O)c(OC)c1
[M+H]+
Shikimic acids and derivatives
350.232574
1
[ 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 45.069881439208984, 47.04914093017578, 51.02293014526367, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.08552932739258, 63.02293014526367, 65.03858184814453, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.10118103027344, 77.03858184814453, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 84.08078002929688, 85.02841186523438, 85.06478881835938, 85.10118103027344, 86.09642791748047, 87.04405975341797, 87.11682891845703, 91.05422973632812, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.06478881835938, 97.10118103027344, 99.08043670654297, 99.11682891845703, 100.03929901123047, 101.0960922241211, 101.13247680664062, 107.04914093017578, 107.08553314208984, 109.06478881835938, 109.10118103027344, 110.06004333496094, 111.0076675415039, 111.08043670654297, 111.11682891845703, 112.07569122314453, 113.02332305908203, 113.0960922241211, 113.13247680664062, 114.09133911132812, 115.03897094726562, 115.14813232421875, 117.05461883544922, 119.07026672363281, 119.08553314208984, 121.10118103027344, 123.08043670654297, 123.11682891845703, 125.0960922241211, 125.13247680664062, 127.14813232421875, 129.1637725830078, 133.10118103027344, 135.11683654785156, 138.05494689941406, 140.0342254638672, 142.04986572265625, 147.0804443359375, 149.09608459472656, 151.1117401123047, 152.0706024169922, 153.09100341796875, 153.1273956298828, 154.0134735107422, 154.04986572265625, 154.0862579345703, 155.10665893554688, 155.14303588867188, 156.06552124023438, 156.10191345214844, 157.15869140625, 158.0811767578125, 164.10699462890625, 168.13829040527344, 170.1175537109375, 176.10699462890625, 179.0702667236328, 180.10191345214844, 181.08592224121094, 182.04478454589844, 182.0811767578125, 182.1175537109375, 183.1015625, 185.11721801757812, 187.13287353515625, 192.10191345214844, 194.0811767578125, 194.1175537109375, 196.09681701660156, 196.13320922851562, 198.1124725341797, 198.14886474609375, 200.12811279296875, 200.1645050048828, 202.14376831054688, 204.159423828125, 208.0604248046875, 222.07608032226562, 222.1124725341797, 224.09173583984375, 226.1073760986328, 232.15432739257812, 234.18524169921875, 236.09173583984375, 236.20089721679688, 238.1073760986328, 238.21653747558594, 240.12303161621094, 240.23219299316406, 242.13868713378906, 244.15432739257812, 248.09173583984375, 248.12811279296875, 250.1073760986328, 252.12303161621094, 252.159423828125, 254.13868713378906, 254.17506408691406, 256.1543273925781, 258.16998291015625, 264.1230163574219, 266.138671875, 266.2114562988281, 268.1543273925781, 270.16998291015625, 272.1856384277344, 274.1437683105469, 276.159423828125, 278.138671875, 280.1543273925781, 282.16998291015625, 284.1856384277344, 286.2012939453125, 292.1543273925781, 294.16998291015625, 296.1856384277344, 298.2012939453125, 300.2169189453125, 302.1750793457031, 306.16998291015625, 306.20635986328125, 308.1856384277344, 308.2220153808594, 310.2012939453125, 318.16998291015625, 320.1856384277344, 322.2012939453125, 322.2376708984375, 324.2169189453125, 332.2220153808594, 334.2012939453125, 348.2169189453125, 350.2325744628906 ]
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10-20-40
cfm-predict 4
true
CCCCCCCC=CC(=O)n1c(O)c(C(C)=O)c(O)c1CC(C)C
[M+H]+
null
401.253387
1
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10-20-40
cfm-predict 4
true
C=C1CCC(OC2OC(CO)C(O)C(O)C2O)C2(C)CCC(C(C)(C)O)CC12
[M+H]+
Eudesmane sesquiterpenoids
468.145264
-1
[ 31.018939971923828, 41.998538970947266, 44.998199462890625, 56.998199462890625, 59.013851165771484, 61.02949905395508, 77.0396728515625, 91.0553207397461, 93.07096862792969, 100.04039764404297, 101.0396728515625, 103.0553207397461, 116.05056762695312, 117.03459167480469, 118.06622314453125, 119.05023956298828, 120.08187103271484, 129.0345916748047, 131.0502471923828, 135.04515075683594, 142.02984619140625, 144.0454864501953, 145.0294952392578, 146.06114196777344, 147.04515075683594, 149.06080627441406, 159.04515075683594, 160.0404052734375, 161.0244140625, 161.06080627441406, 162.05604553222656, 163.04006958007812, 172.0404052734375, 173.0244140625, 174.05604553222656, 175.04006958007812, 176.0717010498047, 178.0873565673828, 202.05096435546875, 204.06661987304688, 219.08154296875, 234.09243774414062, 235.07644653320312, 237.09210205078125, 239.10775756835938, 246.09243774414062, 248.10809326171875, 249.09210205078125, 262.08734130859375, 263.0713806152344, 264.1029968261719, 265.0870056152344, 266.11865234375, 267.1026611328125, 272.0716857910156, 274.08734130859375, 275.0713806152344, 280.0979309082031, 282.1135559082031, 288.0666198730469, 290.082275390625, 291.0662841796875, 292.0979309082031, 293.0819396972656, 294.1135559082031, 306.0771789550781, 306.1135559082031, 308.09283447265625, 310.1084899902344, 318.0771789550781, 320.09283447265625, 322.1084899902344, 324.1241149902344, 330.0771789550781, 332.09283447265625, 344.05645751953125, 346.0721130371094, 348.0877380371094, 350.1033935546875, 360.0877380371094, 362.1033935546875, 364.1343078613281, 366.14996337890625, 376.0826721191406, 380.12921142578125, 382.1448669433594, 390.0982971191406, 390.1135559082031, 392.12921142578125, 406.1084899902344, 408.1241149902344, 410.1397705078125, 412.1554260253906, 418.1296081542969, 424.1554260253906, 436.1190490722656, 438.13470458984375, 440.1503601074219, 450.13470458984375, 452.11395263671875, 466.1296081542969, 468.145263671875 ]
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10-20-40
cfm-predict 4
true
COC(=O)C(Cc1ccccc1)=NC(=O)C(c1ccccc1)c1oc(O)c(-c2ccccc2)c1O
[M-H]-
Pulvinones
384.140015
1
[ 149.02200317382812, 384.1400146484375, 385.1789855957031, 385.2909851074219, 386.1820068359375, 386.2929992675781 ]
[ 0.03799999877810478, 0.29600000381469727, 0.1289999932050705, 1, 0.012000000104308128, 0.16099999845027924 ]
null
Orbitrap
false
CCC(C)C(NC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)OC
[M+Na]+
Simple coumarins
219.179993
1
[ 63.0260009765625, 77.04100036621094, 89.04000091552734, 490.156005859375, 490.1809997558594, 490.1969909667969, 491.20098876953125, 689.1740112304688, 689.1929931640625 ]
[ 0.125, 0.375, 1, 0.25, 0.75, 0.625, 0.25, 0.25, 0.125 ]
null
Orbitrap
false
C=C(C)C1CC=C2CC(=O)CC(C)C2(C)C1
[M+H]+
Eremophilane sesquiterpenoids
599.266357
-1
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10-20-40
cfm-predict 4
true
CN1CN(C2C(=O)NC(Cc3ccccc3)C(=O)NC=Cc3ccc(cc3)OC2c2ccccc2)C(=O)C1Cc1ccccc1
[M-H]-
Ansa peptide alkaloids
211.084
1
[ 69.37030029296875, 78.64985656738281, 84.9599380493164, 92.37696838378906, 107.80358123779297, 153.64498901367188, 177.98020935058594, 205.93516540527344, 211.0834197998047, 228.9537811279297 ]
[ 0.03652263432741165, 0.03708847612142563, 0.07309670746326447, 0.059859395027160645, 0.03504801169037819, 0.03751714527606964, 0.05924211069941521, 0.169684499502182, 1, 0.039351850748062134 ]
null
Orbitrap
false
O=C1CCN2Cc3ccccc3NC12
[M+Na]+
Quinazoline alkaloids
333.076843
-1
[ 41.00328826904297, 65.00328826904297, 67.0189437866211, 69.03459167480469, 83.01384735107422, 93.03459167480469, 95.05023956298828, 101.0396728515625, 103.0553207397461, 105.07096862792969, 117.03459167480469, 119.01384735107422, 121.02950286865234, 123.04515075683594, 125.06079864501953, 129.0345916748047, 131.0502471923828, 133.06588745117188, 135.04515075683594, 145.06588745117188, 147.00877380371094, 149.0244140625, 159.04515075683594, 173.0244140625, 175.04006958007812, 181.0294952392578, 183.04515075683594, 185.0244140625, 185.06080627441406, 187.07644653320312, 195.04515075683594, 201.0193328857422, 203.03497314453125, 209.0244140625, 211.04006958007812, 213.05572509765625, 229.01425170898438, 231.0299072265625, 237.0193328857422, 239.03497314453125, 249.05572509765625, 253.01425170898438, 255.0299072265625, 261.0193176269531, 263.03497314453125, 263.0713806152344, 265.0506286621094, 267.0299072265625, 267.0662841796875, 275.03497314453125, 277.0142517089844, 277.0506286621094, 277.0870056152344, 279.0299072265625, 279.0662841796875, 281.0455627441406, 283.0611877441406, 287.03497314453125, 287.0713806152344, 289.0506286621094, 291.0299072265625, 291.0662841796875, 293.0455627441406, 297.05572509765625, 301.0506286621094, 303.0299072265625, 303.0662841796875, 305.0455627441406, 305.0819396972656, 307.0611877441406, 315.0662841796875, 317.0455627441406, 331.0611877441406, 333.07684326171875 ]
[ 0.022196585312485695, 0.009275496006011963, 0.0003691739693749696, 0.009137055836617947, 0.018597139045596123, 0.37212735414505005, 0.026119058951735497, 0.03668666258454323, 0.02953391708433628, 0.09026303887367249, 0.012598061934113503, 0.05131518095731735, 0.0106598986312747, 0.05745270103216171, 0.009044762700796127, 0.010475311428308487, 0.015274573117494583, 0.004245500545948744, 0.010890631936490536, 0.0011536686215549707, 0.02339640073478222, 0.003553299466148019, 0.01896631345152855, 0.31481310725212097, 0.05145362392067909, 0.02039686217904091, 0.041162896901369095, 0.01176741998642683, 0.1010613739490509, 0.017258882522583008, 0.007152745500206947, 0.07789570838212967, 0.08786340802907944, 0.016382094472646713, 0.060913704335689545, 0.08869404345750809, 0.04153207316994667, 0.0018458698177710176, 0.02196585200726986, 0.02367328107357025, 0.010890631936490536, 0.009506230242550373, 0.011905861087143421, 0.020119981840252876, 0.03133364021778107, 0.11748961359262466, 0.057591140270233154, 0.022242732346057892, 0.0011075219372287393, 0.46395939588546753, 0.028518689796328545, 0.09995385259389877, 0.016151361167430878, 0.03170281648635864, 0.05689894035458565, 0.00899861566722393, 0.012136594392359257, 0.21615135669708252, 0.06492847204208374, 0.2172127366065979, 0.015459160320460796, 0.2715274691581726, 0.01398246455937624, 0.015920627862215042, 0.1460544466972351, 0.0908629447221756, 0.20881402492523193, 0.15191508829593658, 0.4361790418624878, 0.025380710139870644, 0.22464236617088318, 0.11393631994724274, 0.09524688869714737, 1 ]
10-20-40
cfm-predict 4
true
C=Cc1ccc2c(O)c3c(O)c4c(O)cccc4c(O)c3c(O)c2c1
[M-H]-
Anthraquinones and anthrones
229.220001
1
[ 171.11700439453125, 197.0850067138672, 210.03599548339844, 216.08799743652344, 216.09300231933594, 223.0749969482422, 228.64999389648438, 229.0489959716797, 229.0679931640625, 229.08599853515625, 229.10499572753906, 229.14100646972656, 229.1580047607422, 229.19500732421875, 238.0570068359375, 247.06199645996094, 253.03799438476562, 271.04901123046875, 289.0589904785156, 315.2349853515625 ]
[ 0.007000000216066837, 0.007000000216066837, 0.010999999940395355, 0.05000000074505806, 0.02500000037252903, 0.5099999904632568, 0.07800000160932541, 0.017000000923871994, 0.017000000923871994, 0.16899999976158142, 0.06300000101327896, 1, 0.7099999785423279, 0.1459999978542328, 0.04100000113248825, 0.10999999940395355, 0.07800000160932541, 0.35600000619888306, 0.009999999776482582, 0.007000000216066837 ]
null
Orbitrap
false
CCCCCCCCCCCCCC(=O)O
[M+H]+
Branched fatty acids
514.208252
-1
[ 41.00328826904297, 41.998538970947266, 43.01893997192383, 44.014190673828125, 55.01893997192383, 55.055320739746094, 57.03459167480469, 58.02983856201172, 59.05023956298828, 68.01419067382812, 70.02983856201172, 71.01384735107422, 72.04548645019531, 73.02950286865234, 73.06588745117188, 83.05023956298828, 85.02950286865234, 86.06114196777344, 98.06114196777344, 99.04515075683594, 100.07678985595703, 101.06079864501953, 102.0560531616211, 112.04039764404297, 113.06079864501953, 114.0560531616211, 116.07170104980469, 118.08734893798828, 126.0560531616211, 127.04006958007812, 128.0717010498047, 129.05572509765625, 130.0873565673828, 131.0713653564453, 132.10299682617188, 133.06588745117188, 136.0404052734375, 137.0244140625, 138.05604553222656, 139.04006958007812, 140.0717010498047, 142.0873565673828, 144.06661987304688, 144.10299682617188, 146.082275390625, 153.0193328857422, 155.03497314453125, 156.06661987304688, 157.05062866210938, 158.082275390625, 160.09791564941406, 164.0717010498047, 165.0193328857422, 171.04515075683594, 172.0615234375, 173.06080627441406, 174.07717895507812, 178.99859619140625, 180.06661987304688, 181.01425170898438, 182.082275390625, 184.09791564941406, 186.1135711669922, 188.1292266845703, 190.14486694335938, 193.01425170898438, 196.09791564941406, 198.1135711669922, 199.04006958007812, 200.09283447265625, 200.1292266845703, 201.05572509765625, 202.1084747314453, 202.14486694335938, 203.0713653564453, 204.12413024902344, 204.1605224609375, 205.01425170898438, 207.0299072265625, 210.07717895507812, 212.09283447265625, 212.1292266845703, 214.1084747314453, 214.14486694335938, 216.12413024902344, 218.13978576660156, 220.15542602539062, 222.07717895507812, 224.09283447265625, 225.05572509765625, 226.1084747314453, 227.0713653564453, 228.12413024902344, 229.08702087402344, 230.13978576660156, 231.10267639160156, 232.15542602539062, 237.05572509765625, 238.0720977783203, 239.0713653564453, 240.08775329589844, 242.1033935546875, 243.0662841796875, 244.11904907226562, 245.08192443847656, 246.13470458984375, 247.0975799560547, 248.1503448486328, 251.0713653564453, 253.05062866210938, 254.1033935546875, 255.0662841796875, 256.1190490722656, 257.0819396972656, 258.13470458984375, 259.09759521484375, 260.1503601074219, 264.0877380371094, 265.0506286621094, 267.0662841796875, 268.1190490722656, 269.0819396972656, 269.1030578613281, 270.13470458984375, 271.09759521484375, 273.11322021484375, 281.0455627441406, 282.0982971191406, 283.0611877441406, 284.11395263671875, 285.07684326171875, 286.1296081542969, 287.0924987792969, 288.145263671875, 290.1609191894531, 291.1238098144531, 294.0982971191406, 296.1503601074219, 297.07684326171875, 307.0611877441406, 308.11395263671875, 309.07684326171875, 310.0932312011719, 310.1296081542969, 311.0561218261719, 311.0924987792969, 312.10888671875, 312.145263671875, 313.0717468261719, 313.108154296875, 314.1609191894531, 315.08740234375, 315.1238098144531, 316.17657470703125, 317.1030578613281, 317.1394348144531, 319.11871337890625, 323.0561218261719, 325.0717468261719, 327.08740234375, 329.1030578613281, 331.11871337890625, 333.1343688964844, 338.1245422363281, 340.1401672363281, 342.15582275390625, 343.11871337890625, 345.1343688964844, 353.1030578613281, 355.11871337890625, 357.1343688964844, 359.1500244140625, 361.1656494140625, 366.15582275390625, 367.11871337890625, 368.1714782714844, 369.1343688964844, 371.1500244140625, 379.11871337890625, 380.11395263671875, 380.1351013183594, 381.1343688964844, 382.1296081542969, 382.1507263183594, 383.1136169433594, 383.1500244140625, 384.145263671875, 384.1663818359375, 385.1292724609375, 386.1609191894531, 386.1820373535156, 387.1449279785156, 389.16058349609375, 390.11944580078125, 394.1296081542969, 394.1507263183594, 395.1136169433594, 396.145263671875, 397.1292724609375, 398.1609191894531, 399.1449279785156, 401.16058349609375, 408.10888671875, 408.1300048828125, 408.1663818359375, 410.1245422363281, 410.1456604003906, 410.1820373535156, 412.1037902832031, 412.1401672363281, 412.1612854003906, 414.11944580078125, 414.15582275390625, 416.1714782714844, 418.1871337890625, 422.1245422363281, 422.1456604003906, 424.1401672363281, 426.15582275390625, 436.1612854003906, 438.15582275390625, 440.1351013183594, 440.1714782714844, 442.1507263183594, 442.1871337890625, 444.1663818359375, 444.2027893066406, 446.1820373535156, 452.1351013183594, 452.1714782714844, 454.1507263183594, 454.1871337890625, 456.1663818359375, 458.1820373535156, 460.19769287109375, 462.2133483886719, 464.1714782714844, 466.1871337890625, 468.1663818359375, 468.2027893066406, 470.1820373535156, 472.19769287109375, 478.1871337890625, 480.1663818359375, 482.1456604003906, 482.1820373535156, 484.1612854003906, 484.19769287109375, 486.1769714355469, 486.2133483886719, 488.1925964355469, 494.1820373535156, 496.19769287109375, 498.1769714355469, 512.192626953125, 514.208251953125 ]
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0.07549457252025604, 0.13299298286437988, 0.28583279252052307, 0.20753031969070435, 0.08704531192779541, 0.04371410235762596, 0.02495213784277439, 0.31244415044784546, 0.06464581936597824, 0.16068921983242035, 0.6843011975288391, 0.13841736316680908, 0.04760689288377762, 0.010593490675091743, 0.0020421186927706003, 0.18927887082099915, 0.012890874408185482, 0.4449266195297241, 0.19795788824558258, 0.1782386749982834, 0.1592852622270584, 0.008615188300609589, 0.5799617171287537, 0.07166559994220734, 0.6869176626205444, 1 ]
10-20-40
cfm-predict 4
true
CC(O)C(C)C(=O)NC1CC(Oc2cc(CO)c3c(c2O)OC(c2ccccc2)CC3=O)OC(C)C1O
[M-H]-
Flavanones
181.04953
1
[ 89.03700256347656, 97.96800231933594, 107.03600311279297, 117.02999877929688, 117.04299926757812, 133.0189971923828, 133.02699279785156, 134.03900146484375, 135.04400634765625, 145.0279998779297, 163.0189971923828, 163.03500366210938, 163.04200744628906, 164.04400634765625, 180.04400634765625, 181.04299926757812 ]
[ 0.12999999523162842, 0.13500000536441803, 0.13500000536441803, 0.45100000500679016, 0.15000000596046448, 0.17599999904632568, 0.14000000059604645, 0.12999999523162842, 0.7620000243186951, 0.19200000166893005, 0.10899999737739563, 1, 0.7149999737739563, 0.11400000005960464, 0.18700000643730164, 0.11900000274181366 ]
10 eV
LC-ESI-QTOF
false
O=C(O)C=Cc1ccc(O)c(O)c1
[M+H]+
Cinnamic acids and derivatives
597.363342
1
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10-20-40
cfm-predict 4
true
CC1CCC2(OC1)OC1CC3C4CCC5(O)C(O)C(OC6OCC(O)C(O)C6O)CC(O)C5(C)C4CCC3(C)C1C2C
[M+H]+
Spirostane steroids
187.107803
-1
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HCD (NCE 20-30-40%)
LC-ESI-QFT
false
CC(=O)NCCCCC(N)C(=O)O
[M-H]-
Aminoacids
345.061584
-1
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10-20-40
cfm-predict 4
true
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1OC
[M-H]-
Flavonols
251.070007
1
[ 77.03800201416016, 105.04499816894531, 107.04900360107422, 116.94400024414062, 130.93299865722656, 134.95399475097656, 165.07000732421875, 189.07000732421875, 196.97500610351562, 214.98599243164062, 250.07699584960938 ]
[ 0.32600000500679016, 0.09399999678134918, 0.12700000405311584, 0.20900000631809235, 0.5040000081062317, 1, 0.4650000035762787, 0.052000001072883606, 0.19200000166893005, 0.6819999814033508, 0.05299999937415123 ]
null
Orbitrap
false
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
[M+Na]+
Monomeric stilbenes
488.373413
1
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65HCD
ESI-QFT
false
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12
[M+H4N]+
Abeolupane triterpenoids
197.101959
1
[ 29.0385799407959, 31.017839431762695, 33.03348922729492, 43.01784133911133, 45.03348922729492, 47.04914093017578, 57.03348922729492, 59.012760162353516, 59.04914093017578, 61.028411865234375, 61.064788818359375, 63.04405975341797, 73.02841186523438, 75.04405975341797, 77.05970764160156, 87.04405975341797, 89.02332305908203, 89.05970764160156, 91.03897094726562, 91.07536315917969, 93.05461883544922, 103.03897094726562, 105.05461883544922, 107.07026672363281, 117.05461883544922, 119.03388977050781, 119.07026672363281, 121.0495376586914, 121.08592224121094, 123.06519317626953, 133.04954528808594, 135.065185546875, 137.08084106445312, 149.08084106445312, 151.0601043701172, 151.09649658203125, 153.07574462890625, 161.08084106445312, 165.07574462890625, 167.09140014648438, 179.09140014648438, 197.10195922851562 ]
[ 0.003782699815928936, 0.023789992555975914, 0.005560113117098808, 0.5886883735656738, 1, 0.05920153111219406, 0.8191140294075012, 0.018503326922655106, 0.3617263734340668, 0.893218457698822, 0.007610974367707968, 0.18175189197063446, 0.8352019190788269, 0.5461215972900391, 0.07547169923782349, 0.3069455921649933, 0.001139367464929819, 0.14173731207847595, 0.2797375023365021, 0.03450004383921623, 0.020417464897036552, 0.27577248215675354, 0.3968188762664795, 0.05455291271209717, 0.3436788022518158, 0.001139367464929819, 0.06936468929052353, 0.11439248919487, 0.023516543209552765, 0.02374441735446453, 0.022240452468395233, 0.19478625059127808, 0.017363959923386574, 0.0015951143577694893, 0.010710054077208042, 0.014766201376914978, 0.009798560291528702, 0.3814602196216583, 0.009023790247738361, 0.0020052867475897074, 0.4186035990715027, 0.45848146080970764 ]
10-20-40
cfm-predict 4
true
CC(O)C(O)C(O)C(O)C(O)CO
[M+H]+
Fatty alcohols
329.248596
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 47.013851165771484, 59.013851165771484, 61.02949905395508, 73.02950286865234, 75.04515075683594, 241.1961669921875, 251.18052673339844, 253.1961669921875, 255.21182250976562, 257.22747802734375, 269.22747802734375, 271.20672607421875, 285.2223815917969, 287.238037109375, 295.20672607421875, 309.2223815917969, 311.20166015625, 311.238037109375, 313.21728515625, 327.2329406738281, 329.24859619140625 ]
[ 0.19478286802768707, 0.006386323366314173, 0.01120062917470932, 0.00240715267136693, 1, 0.002112399321049452, 0.002308901632204652, 0.0006386323366314173, 0.0009825113229453564, 0.008351346477866173, 0.028591079637408257, 0.052957359701395035, 0.15248575806617737, 0.015474553219974041, 0.0010316368425264955, 0.014934171922504902, 0.11406955868005753, 0.005305561237037182, 0.0059441933408379555, 0.0004421300836838782, 0.03232462331652641, 0.016162311658263206, 0.009530359879136086, 0.5384653210639954 ]
10-20-40
cfm-predict 4
true
CC(=O)OCC1(C)CCCC2(C)C1CCC1CC3(C)C4CC12CC43
[M-H]-
Trachylobane diterpenoids
225.080002
1
[ 121.06500244140625, 123.04399871826172, 147.04400634765625, 149.05999755859375, 155.07000732421875, 183.06500244140625, 193.0489959716797, 207.06500244140625, 224.98399353027344, 225.01300048828125, 225.03700256347656, 225.0540008544922, 225.0760040283203, 225.09100341796875, 225.11000061035156, 225.14300537109375 ]
[ 0.04600000008940697, 0.009999999776482582, 0.014000000432133675, 0.032999999821186066, 0.010999999940395355, 0.24300000071525574, 0.40299999713897705, 0.12300000339746475, 0.007000000216066837, 0.007000000216066837, 0.010999999940395355, 0.38499999046325684, 0.7730000019073486, 1, 0.28999999165534973, 0.05000000074505806 ]
20
Orbitrap
false
COc1cc(C=CC(=O)O)cc(OC)c1O
[M+H]+
Cinnamic acids and derivatives
333.024994
-1
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null
qTof
false
COC1C(=O)C(=O)c2c(c(O)c3oc(C(C)=O)c(O)c3c2O)C1=O
[M-H]-
Naphthoquinones
233.154709
-1
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10-20-40
cfm-predict 4
true
C=C1COC2C=C3CCCC(C)C3(C)CC12O
[M-H]-
Eremophilane sesquiterpenoids
727.239624
-1
[ 41.00328826904297, 55.01893997192383, 57.03459167480469, 77.0396728515625, 93.03459167480469, 107.05023956298828, 109.06588745117188, 117.03459167480469, 119.05023956298828, 121.06588745117188, 123.08154296875, 125.0971908569336, 129.05572509765625, 131.0502471923828, 137.0244140625, 139.04006958007812, 145.0294952392578, 147.04515075683594, 149.06080627441406, 153.05572509765625, 153.09210205078125, 155.0713653564453, 157.08702087402344, 159.10267639160156, 161.0244140625, 163.04006958007812, 165.05572509765625, 167.0713653564453, 169.08702087402344, 175.04006958007812, 177.05572509765625, 179.03497314453125, 179.0713653564453, 181.05062866210938, 183.0662841796875, 183.10267639160156, 185.0244140625, 185.08192443847656, 187.04006958007812, 189.05572509765625, 191.0713653564453, 193.08702087402344, 195.10267639160156, 339.1238098144531, 353.1030578613281, 355.11871337890625, 357.1343688964844, 359.1500244140625, 365.0666809082031, 369.0979919433594, 371.1136169433594, 373.1292724609375, 375.1449279785156, 385.1292724609375, 387.1449279785156, 389.16058349609375, 391.1762390136719, 401.16058349609375, 403.1762390136719, 411.1449279785156, 519.1660766601562, 533.1817016601562, 535.1609497070312, 537.1766357421875, 539.1922607421875, 541.2079467773438, 543.1296997070312, 545.1453247070312, 545.1817016601562, 547.1609497070312, 547.1973876953125, 549.1766357421875, 551.1922607421875, 553.2079467773438, 557.1453247070312, 559.1609497070312, 561.1766357421875, 563.1922607421875, 565.2079467773438, 567.1296997070312, 569.1453247070312, 571.1609497070312, 573.1766357421875, 575.1922607421875, 577.1715698242188, 579.1871948242188, 581.2028198242188, 583.1609497070312, 597.1766357421875, 599.1922607421875, 601.1351318359375, 601.2079467773438, 605.1664428710938, 607.18212890625, 609.19775390625, 611.1922607421875, 613.2079467773438, 617.1664428710938, 619.18212890625, 621.19775390625, 633.19775390625, 637.1715698242188, 639.1871948242188, 641.2028198242188, 643.218505859375, 653.2028198242188, 655.218505859375, 657.19775390625, 657.234130859375, 667.18212890625, 669.19775390625, 671.21337890625, 673.2290649414062, 683.21337890625, 685.2290649414062, 695.21337890625, 697.2290649414062, 699.2083129882812, 699.2446899414062, 701.2239379882812, 709.2290649414062, 711.2083129882812, 725.2239379882812, 727.2396240234375 ]
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10-20-40
cfm-predict 4
true
COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(COC(=O)C=Cc3ccc(O)cc3)C2COC(=O)C=Cc2ccc(O)cc2)cc(OC)c1O
[M-H]-
Furanoid lignans
419.280304
-1
[ 44.998199462890625, 47.013851165771484, 49.00836944580078, 51.02402114868164, 53.00328826904297, 53.039669036865234, 55.01893997192383, 55.055320739746094, 57.03459167480469, 57.07096862792969, 65.0396728515625, 67.0189437866211, 68.99819946289062, 71.01384735107422, 73.02950286865234, 81.03459167480469, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.04515075683594, 87.08154296875, 95.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 103.07644653320312, 111.04515075683594, 113.06079864501953, 115.07644653320312, 117.09210205078125, 141.05572509765625, 257.19110107421875, 259.20672607421875, 261.2223815917969, 277.180908203125, 285.1860046386719, 287.20166015625, 289.180908203125, 289.21728515625, 291.1965637207031, 291.2329406738281, 299.20166015625, 301.180908203125, 301.21728515625, 303.1965637207031, 303.2329406738281, 305.21221923828125, 305.24859619140625, 307.2278747558594, 315.1965637207031, 317.21221923828125, 319.19146728515625, 319.2278747558594, 321.2435302734375, 331.19146728515625, 333.2071228027344, 335.2227783203125, 337.2384338378906, 343.19146728515625, 345.2071228027344, 347.2227783203125, 349.2748107910156, 357.2799072265625, 361.2020568847656, 363.21771240234375, 365.23333740234375, 367.2489929199219, 373.2384338378906, 373.2748107910156, 375.25408935546875, 375.29046630859375, 383.2591552734375, 389.23333740234375, 391.2489929199219, 393.2646484375, 401.2697448730469, 403.2489929199219, 417.2646484375, 419.2803039550781 ]
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10-20-40
cfm-predict 4
true
CCC(C)C(=O)OCC1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3
[M-H]-
Kaurane and Phyllocladane diterpenoids
215.130005
1
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null
Orbitrap
false
CCCCC(O)C1CC(OC)=CC(=O)O1
[M+H]+
2-pyrone derivatives
1,079.599976
1
[ 179.03199768066406, 201.01800537109375, 203.03700256347656, 255.06300354003906, 255.07000732421875, 313.0710144042969, 465.0830078125, 481.07000732421875, 481.0880126953125, 487.0920104980469, 539.1199951171875 ]
[ 0.12300000339746475, 0.12399999797344208, 0.09200000017881393, 0.16899999976158142, 0.09200000017881393, 0.07199999690055847, 0.07900000363588333, 1, 0.09600000083446503, 0.0820000022649765, 0.08699999749660492 ]
null
Orbitrap
false
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
[M+H]+
Dammarane and Protostane triterpenoids
687.301147
1
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10-20-40
cfm-predict 4
true
CC(=O)OCC(=O)OC1C2C(Oc3ccccc3)C(C)CC2(O)C(OC(C)=O)C2(C)C3CC(C)(C)C(=O)C3CC1(OC(C)=O)C2OC(C)=O
[M+H]+
Segetane diterpenoids
501.394928
-1
[ 39.02402114868164, 41.00328826904297, 43.01893997192383, 44.998199462890625, 45.03459167480469, 55.01893997192383, 57.03459167480469, 59.013851165771484, 59.05023956298828, 65.00328826904297, 67.0189437866211, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.05023956298828, 73.02950286865234, 75.04515075683594, 79.0189437866211, 83.01384735107422, 83.08661651611328, 85.02950286865234, 85.06588745117188, 87.04515075683594, 89.06079864501953, 97.02950286865234, 99.04515075683594, 99.08154296875, 101.06079864501953, 103.07644653320312, 113.06079864501953, 115.07644653320312, 117.09210205078125, 129.09210205078125, 139.07644653320312, 193.12339782714844, 195.13905334472656, 287.2744140625, 315.26934814453125, 339.26934814453125, 341.2850036621094, 353.2850036621094, 355.2642517089844, 359.2955627441406, 361.3111877441406, 367.3006286621094, 369.3162841796875, 371.3319396972656, 373.2748107910156, 383.2955627441406, 385.3111877441406, 387.32684326171875, 389.3424987792969, 391.2853698730469, 395.2955627441406, 397.3111877441406, 397.34759521484375, 399.29046630859375, 399.32684326171875, 401.3061218261719, 401.3424987792969, 403.32177734375, 409.3111877441406, 409.34759521484375, 411.32684326171875, 411.3632507324219, 413.3061218261719, 413.3424987792969, 413.3788757324219, 415.32177734375, 415.358154296875, 417.301025390625, 419.3166809082031, 423.32684326171875, 425.3424987792969, 427.358154296875, 429.3738098144531, 431.3894348144531, 437.3424987792969, 439.32177734375, 439.358154296875, 441.3374328613281, 441.3738098144531, 443.3530578613281, 453.3374328613281, 455.3530578613281, 457.36871337890625, 459.3843688964844, 465.3738098144531, 471.3479919433594, 473.3636169433594, 475.3792724609375, 483.3843688964844, 485.3636169433594, 499.3792724609375, 501.3949279785156 ]
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10-20-40
cfm-predict 4
true
C=C(C)C1CCC2(C)C(CCC3C(C4(C)CCC(C(C)(C)O)O4)CCC32C)C1(C)CCC(=O)OCC
[M-H]-
Dammarane and Protostane triterpenoids
261.146118
1
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35HCD
ESI-QFT
false
CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12
[M+Na]+
Drimane sesquiterpenoids
329.087799
-1
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10-20-40
cfm-predict 4
true
COc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(=O)O
[M-H]-
Simple phenolic acids
927.873901
1
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10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OCCCCCCCCCCCCCCCCCC
[M+H]+
Triacylglycerols
568.494629
-1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCC=CC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
[M-H]-
Ceramides
233.103302
1
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30
LC-ESI-QFT
false
CCOC(=O)NNc1nncc2ccccc12
[M+H]+
null
393.191864
-1
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[ 0.014827311038970947, 0.1442333310842514, 0.0213531032204628, 0.006969723850488663, 0.006792151369154453, 0.25548255443573, 0.12652046978473663, 0.020864779129624367, 0.006792151369154453, 0.005238390993326902, 0.018645120784640312, 0.0023972298949956894, 0.08203853666782379, 0.03316168114542961, 0.021042350679636, 0.012785226106643677, 0.0008878629305399954, 0.023572759702801704, 0.28424930572509766, 0.04772263020277023, 0.07826511561870575, 0.006925330497324467, 0.02423865720629692, 0.010032851248979568, 0.0035070586018264294, 0.00026635886752046645, 0.04772263020277023, 0.007324868813157082, 0.001243008067831397, 0.0013317944249138236, 0.009144987910985947, 0.004750066436827183, 0.011542217805981636, 0.14143656194210052, 0.007635620888322592, 0.005637929309159517, 0.015981532633304596, 0.0015981532633304596, 0.004350528120994568, 0.0019976915791630745, 0.002352836774662137, 0.001243008067831397, 0.0011098285904154181, 0.03706827759742737, 0.012341294437646866, 0.06219479814171791, 0.0847909078001976, 0.00026635886752046645, 0.006437005940824747, 0.002752375090494752, 0.0006215040339156985, 0.004794459789991379, 0.004172955639660358, 0.008834236301481724, 0.04266181215643883, 0.015581994317471981, 0.008212732151150703, 0.009722098708152771, 0.010565568692982197, 0.0017757258610799909, 0.0035514517221599817, 0.0005771109135821462, 0.08896386623382568, 0.41418805718421936, 0.03458226099610329, 0.08301518112421036, 0.036491166800260544, 0.009810885414481163, 0.01691378839313984, 0.04394921287894249, 0.12847375869750977, 0.44890350103378296, 0.018467549234628677, 0.033650003373622894, 0.0071029034443199635, 0.0011542218271642923, 0.008789842948317528, 0.24908994138240814, 0.01815679669380188, 0.01371748186647892, 0.06277190893888474, 0.006081860978156328, 0.010521175339818, 0.05003107339143753, 0.1437893956899643, 0.02818964794278145, 0.016736216843128204, 0.022107787430286407, 0.003950989805161953, 0.004572493955492973, 0.024505017325282097, 0.021264316514134407, 0.0015537601429969072, 0.02215217985212803, 0.007147296331822872, 0.054736748337745667, 0.014871703460812569, 0.04630205035209656, 0.006925330497324467, 0.003196306526660919, 0.06317144632339478, 0.01451655849814415, 0.013007191941142082, 0.016247890889644623, 0.06934209167957306, 0.1429903209209442, 0.047056734561920166, 0.03338364511728287, 1 ]
10-20-40
cfm-predict 4
true
CC(C)CC(=O)C1C(=O)C2(O)C(=O)CC3C(C)(C)C(C(C)(C)OO)CC32C1=O
[M-H]-
Polyprenylated cyclic polyketides (Hop meroterpenoids)
599.429016
1
[ 317.0679931640625, 329.1050109863281, 373.12701416015625, 373.13800048828125, 374.135986328125, 395.10699462890625, 567.2969970703125, 599.22998046875, 599.2659912109375, 599.3209838867188, 599.3740234375, 599.4080200195312 ]
[ 0.18700000643730164, 0.6859999895095825, 0.37700000405311584, 0.11900000274181366, 0.07500000298023224, 0.050999999046325684, 0.12999999523162842, 0.03400000184774399, 1, 0.6880000233650208, 0.7049999833106995, 0.31200000643730164 ]
null
Orbitrap
false
CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C
[M+Na]+
Stigmastane steroids
479.350006
1
[ 98.09300231933594, 189.05299377441406, 189.15199279785156, 191.16600036621094, 204.17100524902344, 216.16900634765625, 231.1009979248047, 231.18099975585938, 233.1959991455078, 234.20199584960938, 235.20799255371094, 247.17799377441406, 249.19000244140625, 282.1059875488281, 420.23199462890625, 421.2449951171875, 422.24700927734375, 473.281005859375, 474.28399658203125, 479.35198974609375, 481.23699951171875, 483.3160095214844, 484.3190002441406, 485.3219909667969, 488.0589904785156, 489.3080139160156, 491.28399658203125, 492.2860107421875, 493.29901123046875, 495.31298828125, 497.3349914550781 ]
[ 0.03999999910593033, 0.01600000075995922, 0.007000000216066837, 0.007000000216066837, 0.004999999888241291, 0.007000000216066837, 0.01899999938905239, 0.024000000208616257, 1, 0.16699999570846558, 0.017000000923871994, 0.05000000074505806, 0.006000000052154064, 0.004999999888241291, 0.009999999776482582, 0.04699999839067459, 0.007000000216066837, 0.035999998450279236, 0.007000000216066837, 0.004999999888241291, 0.004999999888241291, 0.0560000017285347, 0.020999999716877937, 0.00800000037997961, 0.004999999888241291, 0.008999999612569809, 0.20800000429153442, 0.06499999761581421, 0.009999999776482582, 0.04100000113248825, 0.04399999976158142 ]
null
Orbitrap
false
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
[M+Na]+
Lupane triterpenoids
189.052216
1
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65HCD
ESI-QFT
false
COC(=O)C(O)c1ccccc1
[M+Na]+
null
768.38385
-1
[ 40.01927185058594, 41.01451873779297, 55.055320739746094, 57.07096862792969, 65.01451873779297, 65.0396728515625, 67.03016662597656, 69.04582214355469, 75.02401733398438, 77.0396728515625, 79.03016662597656, 79.0553207397461, 81.04582214355469, 83.06147003173828, 83.08661651611328, 85.07711791992188, 91.0553207397461, 93.07096862792969, 95.08661651611328, 97.1022720336914, 580.2273559570312, 582.2430419921875, 584.2586669921875, 594.2430419921875, 596.2838134765625, 598.2742919921875, 604.2525024414062, 606.2681884765625, 608.2838134765625, 614.2117309570312, 616.2273559570312, 618.2430419921875, 620.2586669921875, 620.2838134765625, 628.2273559570312, 630.2681884765625, 632.2586669921875, 634.2742919921875, 636.2899780273438, 640.2525024414062, 642.2681884765625, 644.2838134765625, 648.2899780273438, 650.3056030273438, 656.2586669921875, 656.2950439453125, 658.2994995117188, 658.3107299804688, 660.2899780273438, 670.2742919921875, 672.2899780273438, 674.3056030273438, 676.3212890625, 684.2899780273438, 686.3056030273438, 686.3307495117188, 688.3212890625, 688.346435546875, 690.3369140625, 692.2950439453125, 694.3107299804688, 696.3151245117188, 698.3307495117188, 700.346435546875, 708.2899780273438, 710.3056030273438, 710.3307495117188, 712.3212890625, 712.346435546875, 714.362060546875, 722.3056030273438, 723.3260498046875, 724.3212890625, 724.346435546875, 724.357666015625, 725.3416748046875, 726.3369140625, 727.3572998046875, 728.3526000976562, 737.3416748046875, 738.3369140625, 739.3572998046875, 740.3526000976562, 741.3729858398438, 742.3682250976562, 750.373291015625, 752.3526000976562, 766.3682250976562, 768.3838500976562 ]
[ 0.009619506075978279, 0.01676270365715027, 0.0059526641853153706, 0.014238772913813591, 0.003381113288924098, 0.006619362626224756, 0.056955091655254364, 0.0007143197581171989, 0.004476403817534447, 0.03623982146382332, 0.016096005216240883, 0.00033334922045469284, 0.07843230664730072, 0.0010476689785718918, 0.004000190645456314, 0.00652411999180913, 0.503833532333374, 0.010762417688965797, 0.0011429116129875183, 0.00876232236623764, 0.015191199257969856, 0.01752464473247528, 0.02852516807615757, 0.008190866559743881, 0.00947664212435484, 0.02085813693702221, 0.003952569328248501, 0.008381351828575134, 0.04366874694824219, 0.022096291184425354, 0.0034763559233397245, 0.0608600415289402, 0.13119672238826752, 0.0016667459858581424, 0.014572122134268284, 0.0006190771237015724, 0.031191961839795113, 0.0685746967792511, 0.007476546335965395, 0.0033334919717162848, 0.009381399489939213, 0.03076336905360222, 0.003381113288924098, 0.0034287346061319113, 0.004285918548703194, 0.0014286395162343979, 0.004047811962664127, 0.05543120950460434, 0.0766703188419342, 0.044859278947114944, 0.014572122134268284, 0.028334682807326317, 0.07647982984781265, 0.02471546269953251, 0.009000428952276707, 0.005762179382145405, 0.010238583199679852, 0.009619506075978279, 0.008428973145782948, 0.009286156855523586, 0.008095623925328255, 0.008667079731822014, 0.02195342630147934, 0.010857660323381424, 0.00038097050855867565, 0.002000095322728157, 0.0012381542474031448, 0.0015238820342347026, 0.0014286395162343979, 0.0028096577152609825, 0.0008571836515329778, 0.0027620363980531693, 0.011857707053422928, 0.0033334919717162848, 0.0027620363980531693, 0.003047764068469405, 0.03666841238737106, 0.01152435876429081, 0.019572360441088676, 0.004476403817534447, 0.006571741309016943, 0.012381541542708874, 0.026144102215766907, 0.02052478678524494, 0.039954282343387604, 0.06205057352781296, 0.028429925441741943, 0.08943282812833786, 1 ]
10-20-40
cfm-predict 4
true
CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]cn2)NC1=O
[M-H]-
Cyclic peptides
467.170044
1
[ 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.08552932739258, 65.03858184814453, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.01275634765625, 71.08553314208984, 73.02841186523438, 83.01275634765625, 83.04914093017578, 84.99201965332031, 85.02841186523438, 85.06478881835938, 87.04405975341797, 87.08043670654297, 89.0960922241211, 99.0076675415039, 101.02332305908203, 101.05970764160156, 103.03897094726562, 103.07536315917969, 105.05461883544922, 105.09101104736328, 113.02332305908203, 115.03897094726562, 117.05461883544922, 139.0753631591797, 251.0702667236328, 253.08592224121094, 255.1015625, 265.0859069824219, 267.065185546875, 267.1015625, 269.0808410644531, 269.1172180175781, 271.09649658203125, 273.1121520996094, 281.0808410644531, 283.09649658203125, 285.1121520996094, 287.0550231933594, 295.0600891113281, 295.09649658203125, 297.07574462890625, 297.1121520996094, 299.0550231933594, 299.0914001464844, 301.0706481933594, 301.1070556640625, 307.09649658203125, 309.07574462890625, 309.1121520996094, 311.0914001464844, 311.1277770996094, 313.1070556640625, 319.09649658203125, 321.1121520996094, 323.0550231933594, 323.0914001464844, 323.1277770996094, 325.0706481933594, 325.1070556640625, 327.0863037109375, 327.1227111816406, 329.1019592285156, 331.11761474609375, 333.07574462890625, 335.0914001464844, 337.1070556640625, 339.1227111816406, 341.1383361816406, 349.0706481933594, 349.1070556640625, 351.0863037109375, 351.1227111816406, 353.1019592285156, 353.1383361816406, 355.11761474609375, 355.15399169921875, 357.1332702636719, 363.0863037109375, 363.1227111816406, 365.0655822753906, 365.1019592285156, 365.1383361816406, 367.11761474609375, 367.15399169921875, 369.0968933105469, 369.1332702636719, 371.1125183105469, 371.1488952636719, 377.0655822753906, 377.1019592285156, 379.08123779296875, 379.11761474609375, 381.0968933105469, 383.1125183105469, 383.1488952636719, 385.128173828125, 387.1438293457031, 389.15948486328125, 391.11761474609375, 397.091796875, 405.1332702636719, 407.1488952636719, 409.091796875, 409.16455078125, 411.1074523925781, 411.1802062988281, 413.1230773925781, 415.13873291015625, 417.1543884277344, 419.1488952636719, 421.16455078125, 423.1074523925781, 423.1438293457031, 423.1802062988281, 435.1438293457031, 437.1230773925781, 437.15948486328125, 439.13873291015625, 439.1751403808594, 441.1543884277344, 449.15948486328125, 451.13873291015625, 465.1543884277344, 467.1700439453125 ]
[ 0.014382022432982922, 0.24535579979419708, 0.025917602702975273, 0.0028464419301599264, 0.0007116104825399816, 0.018277153372764587, 0.010374532081186771, 0.05835206061601639, 0.011161048896610737, 0.05707865208387375, 0.02730337157845497, 0.02554307132959366, 0.00928838923573494, 0.02711610496044159, 0.008352059870958328, 0.037303369492292404, 0.005805243272334337, 0.000187265919521451, 0.04071161150932312, 0.00003745318463188596, 0.00007490636926377192, 0.02089887671172619, 0.008988764137029648, 0.0038951311726123095, 0.012284643948078156, 0.00003745318463188596, 0.010786516591906548, 0.00011235955025767908, 0.027378277853131294, 0.0004494382010307163, 0.011385767720639706, 0.003071160987019539, 0.048464421182870865, 0.02456928789615631, 0.059026218950748444, 0.14842696487903595, 0.01591760292649269, 0.0970037430524826, 0.01782771572470665, 0.02816479466855526, 0.012322097085416317, 0.040861424058675766, 0.11850187182426453, 0.04827715456485748, 0.037191011011600494, 0.046367041766643524, 0.028951311483979225, 0.034119851887226105, 0.031685393303632736, 0.004419475793838501, 0.035393256694078445, 0.010823969729244709, 0.005243445746600628, 0.022546816617250443, 0.009887640364468098, 0.03715355694293976, 0.01059925090521574, 0.013258427381515503, 0.014157303608953953, 0.01666666753590107, 0.011198502033948898, 0.1950187236070633, 0.02573033794760704, 0.011947565712034702, 0.007940075360238552, 0.026292134076356888, 0.015805242583155632, 0.07389513403177261, 0.0047565544955432415, 0.018614232540130615, 0.003071160987019539, 0.08086142688989639, 0.11239700019359589, 0.3162546753883362, 0.45187264680862427, 0.04786516726016998, 0.06520599126815796, 0.03576778993010521, 0.08468164503574371, 0.06441947817802429, 0.34632959961891174, 0.05176030099391937, 0.2686142325401306, 0.0006741572869941592, 0.1018352061510086, 0.09464419633150101, 0.0011610486544668674, 0.04310861602425575, 0.2246067374944687, 0.0004868913965765387, 1, 0.10299625247716904, 0.17835205793380737, 0.2858426868915558, 0.007265917491167784, 0.049400750547647476, 0.013745318166911602, 0.020524345338344574, 0.040224719792604446, 0.021385768428444862, 0.06355804949998856, 0.1763295829296112, 0.04419475793838501, 0.48505619168281555, 0.10685393214225769, 0.17258426547050476, 0.011797753162682056, 0.017677903175354004, 0.018651684746146202, 0.04146067425608635, 0.05913857743144035, 0.05071160942316055, 0.022921347990632057, 0.032247189432382584, 0.0012359550455585122, 0.005355805158615112, 0.026104869320988655, 0.006928838789463043, 0.007191011216491461, 0.038539327681064606, 0.007528089918196201, 0.010074906051158905, 0.03456928953528404, 0.0004119850054848939, 0.11516854166984558, 0.0008239700109697878, 0.08104868978261948, 0.0035205993335694075, 0.030149811878800392, 0.06273408234119415, 0.16726592183113098, 0.4245692789554596 ]
10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1c2cc3c(c4c2C2(CO4)C(=O)C(=O)C(OC)=CC2=CC(C)C1C)OCO3
[M+H]+
Dibenzocyclooctadienes lignans
623.562012
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 47.013851165771484, 56.998199462890625, 57.03459167480469, 59.013851165771484, 61.02949905395508, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 85.02950286865234, 87.00877380371094, 87.04515075683594, 89.02442169189453, 89.06079864501953, 91.04006958007812, 95.08661651611328, 99.00877380371094, 99.04515075683594, 101.02442169189453, 101.06079864501953, 103.04006958007812, 103.07644653320312, 109.1022720336914, 111.117919921875, 113.06079864501953, 113.1335678100586, 115.04006958007812, 115.07644653320312, 117.09210205078125, 123.117919921875, 127.07644653320312, 127.14922332763672, 129.09210205078125, 131.0713653564453, 131.10775756835938, 133.05062866210938, 137.13357543945312, 139.07644653320312, 139.1492156982422, 141.09210205078125, 141.1648712158203, 143.10775756835938, 145.12339782714844, 151.1492156982422, 153.09210205078125, 153.1648712158203, 155.10775756835938, 157.12339782714844, 159.13905334472656, 165.1648712158203, 169.12339782714844, 171.13905334472656, 173.15469360351562, 179.18052673339844, 181.12339782714844, 181.1961669921875, 183.13905334472656, 183.21182250976562, 185.15469360351562, 187.17034912109375, 193.1961669921875, 195.21182250976562, 197.15469360351562, 197.2274627685547, 199.17034912109375, 201.18600463867188, 207.21182250976562, 209.2274627685547, 211.17034912109375, 211.2431182861328, 213.18600463867188, 215.20164489746094, 219.21182250976562, 221.2274627685547, 223.2431182861328, 225.18600463867188, 225.25877380371094, 227.20164489746094, 229.21730041503906, 235.2431182861328, 237.18600463867188, 237.25877380371094, 239.20164489746094, 241.21730041503906, 243.2329559326172, 249.22239685058594, 251.238037109375, 251.2744140625, 253.21730041503906, 253.25369262695312, 253.29006958007812, 255.2329559326172, 255.2693328857422, 257.24859619140625, 265.21728515625, 267.2329406738281, 269.24859619140625, 271.2642517089844, 279.26934814453125, 281.24859619140625, 281.2850036621094, 283.2642517089844, 283.3006286621094, 293.24859619140625, 295.2642517089844, 297.2799072265625, 299.2955627441406, 305.24859619140625, 307.2642517089844, 309.2435302734375, 309.2799072265625, 311.2591552734375, 311.2955627441406, 313.2384338378906, 313.2748107910156, 315.29046630859375, 317.2697448730469, 321.2799072265625, 323.2591552734375, 323.2955627441406, 325.2748107910156, 327.29046630859375, 329.3061218261719, 337.2384338378906, 337.2748107910156, 337.3111877441406, 339.25408935546875, 339.29046630859375, 341.2697448730469, 341.3061218261719, 343.2853698730469, 343.32177734375, 345.301025390625, 351.29046630859375, 353.3061218261719, 355.32177734375, 357.3374328613281, 367.2853698730469, 369.2646484375, 369.301025390625, 371.2803039550781, 371.3166809082031, 373.29595947265625, 373.33233642578125, 383.2803039550781, 385.29595947265625, 387.3116149902344, 389.3272399902344, 397.29595947265625, 399.3116149902344, 401.3272399902344, 411.3116149902344, 413.3272399902344, 415.3428955078125, 417.3585510253906, 425.3272399902344, 427.3428955078125, 429.3585510253906, 431.37420654296875, 605.5514526367188, 621.5463256835938, 623.56201171875 ]
[ 0.0070513151586055756, 0.0570281520485878, 0.09393174946308136, 0.02084512822329998, 0.003448453266173601, 0.04163878783583641, 0.20556899905204773, 0.08847598731517792, 0.0014411447336897254, 0.2814349830150604, 0.213032066822052, 0.06835143268108368, 0.019301045686006546, 0.0034999228082597256, 0.025220032781362534, 0.021102475002408028, 0.006999845616519451, 0.03026403859257698, 0.004580781329423189, 0.002727881073951721, 0.039477068930864334, 0.005661639850586653, 0.048741571605205536, 0.006588089745491743, 0.02079365961253643, 0.0036028616596013308, 0.003654331201687455, 0.02460239827632904, 0.0038602089043706656, 0.01096299383789301, 0.029131710529327393, 0.014308507554233074, 0.003345514414831996, 0.022337742149829865, 0.003705800510942936, 0.025271501392126083, 0.00427196454256773, 0.01461732480674982, 0.0042204950004816055, 0.0036028616596013308, 0.0014411447336897254, 0.003654331201687455, 0.03221987932920456, 0.0022646558936685324, 0.03906531631946564, 0.01703638955950737, 0.004735189490020275, 0.0020073086488991976, 0.0023675947450101376, 0.04271964728832245, 0.03721241280436516, 0.017551083117723465, 0.007874825969338417, 0.023161252960562706, 0.01049976795911789, 0.00813217367976904, 0.014771733433008194, 0.0020073086488991976, 0.010139482095837593, 0.018220186233520508, 0.011065931990742683, 0.01472026389092207, 0.006999845616519451, 0.01137474924325943, 0.008646868169307709, 0.017396675422787666, 0.009161562658846378, 0.021102475002408028, 0.008852746337652206, 0.00895568449050188, 0.008801276795566082, 0.03484481945633888, 0.018734881654381752, 0.030830202624201775, 0.025889134034514427, 0.00406608683988452, 0.007668948266655207, 0.009213032200932503, 0.027947911992669106, 0.03216840699315071, 0.023264192044734955, 0.009110093116760254, 0.003654331201687455, 0.00406608683988452, 0.0034999228082597256, 0.05599876493215561, 0.0379844568669796, 0.03227134793996811, 0.01719079725444317, 0.4283287823200226, 0.011426218785345554, 0.029903752729296684, 0.0762777328491211, 0.030830202624201775, 0.01796283945441246, 0.006896906532347202, 0.00355139235034585, 0.035462453961372375, 0.2983684241771698, 1, 0.021565699949860573, 0.20495136082172394, 0.019558392465114594, 0.020227495580911636, 0.04452107846736908, 0.006021926179528236, 0.031808122992515564, 0.22734057903289795, 0.7937619090080261, 0.0142055694013834, 0.0077718873508274555, 0.04709454998373985, 0.017396675422787666, 0.10870348662137985, 0.044006381183862686, 0.01724226586520672, 0.0030366976279765368, 0.0524473711848259, 0.006021926179528236, 0.00406608683988452, 0.007514540106058121, 0.013587935827672482, 0.08147614449262619, 0.11045344918966293, 0.1187400296330452, 0.008904214948415756, 0.0015955530107021332, 0.017808429896831512, 0.023418601602315903, 0.00905862357467413, 0.11081372946500778, 0.02084512822329998, 0.055381130427122116, 0.26053836941719055, 0.005713109392672777, 0.00895568449050188, 0.014154099859297276, 0.0759689137339592, 0.036337435245513916, 0.0025734726805239916, 0.010911524295806885, 0.0189407579600811, 0.012918832711875439, 0.0037572700530290604, 0.16125379502773285, 0.006742498371750116, 0.007823356427252293, 0.013999691233038902, 0.01600700058043003, 0.008595398627221584, 0.0037572700530290604, 0.019146636128425598, 0.008492459543049335, 0.007514540106058121, 0.019352514296770096, 0.008852746337652206, 0.0006176334572955966, 0.00020587780454661697, 0.005507231689989567, 0.0011323279468342662, 0.0003088167286477983, 0.003654331201687455, 0.05939574912190437, 0.00895568449050188, 0.7506304979324341 ]
10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC(C)CC
[M-H]-
Triacylglycerols
294.20639
1
[ 86.05989837646484, 88.07559967041016, 100.07559967041016, 102.09130096435547, 123.04389953613281, 126.09140014648438, 128.10690307617188, 151.07530212402344, 179.10650634765625, 207.1378936767578, 238.14340209960938, 294.2062072753906 ]
[ 0.0020020019728690386, 0.01001000963151455, 0.0810810774564743, 0.0020020019728690386, 0.005005004815757275, 0.0010010009864345193, 0.12812812626361847, 0.051051050424575806, 0.01001000963151455, 0.008008007891476154, 0.0020020019728690386, 1 ]
30 (nominal)
LC-ESI-QFT
false
CCCCOc1ccc(OCCCN2CCOCC2)cc1
[M+H]+
null
302.119995
1
[ 77.03700256347656, 91.0530014038086, 92.05599975585938, 102.0479965209961, 103.052001953125, 104.0459976196289, 115.052001953125, 116.06199645996094, 117.05500030517578, 127.0530014038086, 128.0590057373047, 129.0679931640625, 132.052001953125, 141.06500244140625, 151.0540008544922, 152.05599975585938, 153.0679931640625, 164.06100463867188, 165.0679931640625, 166.07400512695312, 167.0749969482422, 174.0570068359375, 178.07000732421875, 179.08700561523438, 188.05999755859375, 189.0590057373047, 190.07400512695312 ]
[ 0.10700000077486038, 0.05299999937415123, 0.05299999937415123, 0.03500000014901161, 0.03500000014901161, 0.10000000149011612, 0.2280000001192093, 0.05299999937415123, 0.0949999988079071, 0.017999999225139618, 0.21299999952316284, 0.035999998450279236, 0.03500000014901161, 0.10499999672174454, 0.017999999225139618, 0.17499999701976776, 0.08799999952316284, 0.10499999672174454, 1, 0.2750000059604645, 0.05299999937415123, 0.05299999937415123, 0.11699999868869781, 0.03500000014901161, 0.017999999225139618, 0.07000000029802322, 0.07000000029802322 ]
60
QTOF
false
CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
[M+Na]+
Aporphine alkaloids
437.98999
1
[ 204.1020050048828, 292.2019958496094, 377.1400146484375, 409.0989990234375, 411.10699462890625, 438.22100830078125, 438.239990234375 ]
[ 0.014000000432133675, 0.014000000432133675, 0.00800000037997961, 0.004999999888241291, 0.007000000216066837, 0.02800000086426735, 1 ]
20
Orbitrap
false
C=CCC(=NOS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O
[M+Na]+
Glucosinolates
217.179794
1
[ 55.414581298828125, 56.96550369262695, 58.593406677246094, 66.02721405029297, 68.03303527832031, 68.62017822265625, 70.61944580078125, 70.72623443603516, 76.44717407226562, 77.00911712646484, 79.24935913085938, 79.47400665283203, 80, 81.07051086425781, 81.26993560791016, 81.43592834472656, 82.13712310791016, 83, 83.20407104492188, 84, 84.96015930175781, 85.2210922241211, 86.85723876953125, 87.84801483154297, 89.06038665771484, 95, 95.01933288574219, 96, 98.94866943359375, 99.13097381591797, 109.10113525390625, 110.45940399169922, 111, 122, 123.0240707397461, 124, 133.0864715576172, 133.10107421875, 136.87461853027344, 138.00123596191406, 143.0660400390625, 144.68658447265625, 147.091552734375, 150.11209106445312, 157.01675415039062, 162, 163, 165.26019287109375, 167.41294860839844, 172.7993621826172, 178.12242126464844, 179.06869506835938, 180, 181, 181.08453369140625, 187, 189.04376220703125, 198, 199, 200.3836212158203, 202.1071014404297, 207.0991973876953, 207.43316650390625, 216, 217, 217.10447692871094, 217.1211395263672, 217.15907287597656 ]
[ 0.01790536567568779, 0.020858963951468468, 0.04096582159399986, 0.020680399611592293, 0.0010250321356579661, 0.02100786752998829, 0.01873781345784664, 0.019825661554932594, 0.0010153583716601133, 0.0031397067941725254, 0.001090608537197113, 0.0010105469264090061, 0.04050999879837036, 0.0033190364483743906, 0.001068844459950924, 0.0010754225077107549, 0.0010899124899879098, 0.06225999817252159, 0.01974787749350071, 0.07096000015735626, 0.05683019012212753, 0.0011319875484332442, 0.02488580159842968, 0.0012137964367866516, 0.0034872351679950953, 0.12748999893665314, 0.002264484064653516, 0.0833199992775917, 0.0011126392055302858, 0.0010046209208667278, 0.0010740980505943298, 0.0010435432195663452, 0.06317000091075897, 0.04188999906182289, 0.04638506472110748, 0.05012999847531319, 0.0013983383541926742, 0.024684548377990723, 0.02494884841144085, 0.08208546042442322, 0.0012988708913326263, 0.02065739966928959, 0.002440587617456913, 0.020884107798337936, 0.0011872848263010383, 0.3215799927711487, 0.3222599923610687, 0.021773893386125565, 0.02031976915895939, 0.022578498348593712, 0.001912543666549027, 0.0014668689109385014, 0.30761998891830444, 0.12771999835968018, 0.0015687381383031607, 0.0407399982213974, 0.024237362667918205, 0.24632999300956726, 0.04029000177979469, 0.022077590227127075, 0.0013738601701334119, 0.0013694085646420717, 0.0011785991955548525, 0.9157900214195251, 1, 1, 0.03767373040318489, 0.029957715421915054 ]
null
null
false
O=C(O)CCCCCCCCCCCO
[M+H]+
Hydroxy fatty acids
264.070007
-1
[ 108.00389862060547, 109.0115966796875, 150.00180053710938, 152.0175018310547, 179.07119750976562, 205.0570068359375, 220.0800018310547 ]
[ 0.0010010009864345193, 0.007007007021456957, 0.018018018454313278, 0.0010010009864345193, 0.0010010009864345193, 0.0010010009864345193, 1 ]
15
LC-ESI-QFT
false
CCC(C)C(C(=O)O)n1sc2ccccc2c1=O
[M-H]-
null
274.10849
-1
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65HCD
ESI-QFT
false
Cc1cc(C)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1
[M-H]-
null
637.099976
1
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[ 0.006000000052154064, 0.004999999888241291, 0.03099999949336052, 0.640999972820282, 1, 0.1289999932050705, 0.006000000052154064, 0.007000000216066837, 0.014000000432133675, 0.05700000002980232, 0.004999999888241291, 0.00800000037997961 ]
null
Orbitrap
false
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1
[M+H]+
Gallotannins
579.243591
1
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10-20-40
cfm-predict 4
true
CC(=O)OC(C)C(C)C(=O)OC1OC=C2C3OC(=O)C4(C)C(CC25C1CC(O)C45)C3OC(=O)CC(C)(C)OC(C)=O
[M+H]+
null
877.821838
1
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10-20-40
cfm-predict 4
true
CCC(C)CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
[M+H]+
Triacylglycerols
377.160583
-1
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10-20-40
cfm-predict 4
true
COC1C2C(O)C3OC45C(C(=O)OC24CC3C)C(=O)C(C)CC(C)C(=O)C15
[M-H]-
Spirotetronate macrolides
290.131989
1
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null
Orbitrap
false
O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1
[M+H]+
Pyridine alkaloids
455.095001
1
[ 139.03900146484375, 185.04100036621094, 215.0279998779297, 221.0279998779297, 230.0330047607422, 293.0409851074219, 329.04998779296875, 347.0429992675781, 353.04998779296875, 455.093994140625, 455.17999267578125, 455.2250061035156, 455.239013671875 ]
[ 0.06700000166893005, 0.020999999716877937, 0.00800000037997961, 0.019999999552965164, 0.009999999776482582, 0.3230000138282776, 0.019999999552965164, 0.01600000075995922, 0.004999999888241291, 1, 0.017000000923871994, 0.1459999978542328, 0.00800000037997961 ]
40
Orbitrap
false
O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12
[M+Na]+
Isoflavones
971.900146
1
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10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
[M+H]+
Triacylglycerols
460.306854
-1
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10-20-40
cfm-predict 4
true
CC1CCC2N(C1)CC1C(C(O)CC3(O)C1CC1C3C3CC4C(O3)C(O)CCC41C)C2(C)O
[M-H]-
Steroidal alkaloids
294.097992
-1
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null
ESI-QFT
false
N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1
[M-H]-
Cyanogenic glycosides