precursor_mz
float32
53
2k
precursor_charge
int32
-1
2
mzs
sequencelengths
5
512
intensities
sequencelengths
5
512
collision_energy
int32
0
86
instrument_type
int32
0
50
in_silico
bool
2 classes
smiles
stringlengths
3
289
adduct
stringclasses
33 values
compound_class
stringclasses
677 values
947.559998
1
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14
31
false
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C
[M+H]+
Dammarane and Protostane triterpenoids
297.13327
1
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5
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true
OCC(O)C1OC(C=Cc2ccccc2)OC1C(O)CO
[M+H]+
null
1,937.121826
1
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5
49
true
CCC(C)C(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)Cc1ccccc1)C(C)C
[M+H]+
Peptaibols
299.060791
-1
[ 63.96200180053711, 77.96600341796875, 92.0510025024414, 93.03500366210938, 95.05000305175781, 106.04100036621094, 107.03800201416016, 108.0459976196289, 117.0459976196289, 118.02999877929688, 120.0459976196289, 121.02999877929688, 123.04499816894531, 131.03799438476562, 132.02200317382812, 132.0330047607422, 142.04100036621094, 143.0489959716797, 144.0570068359375, 145.04100036621094, 149.0469970703125, 156.01199340820312, 158.0489959716797, 171.05599975585938, 197.0590057373047, 198.06700134277344, 199.0749969482422, 200.08299255371094, 208.08799743652344, 232.0760040283203, 233.08299255371094, 235.0989990234375, 299.05999755859375 ]
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51
22
false
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
[M-H]-
Phenazine alkaloids
259.097595
-1
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5
49
true
Cc1coc2c1C(=O)C1(C)C(C)CCC3OC31C2=O
[M-H]-
Eremophilane sesquiterpenoids
307.117615
1
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5
49
true
COc1c(CC=C(C)COC(C)=O)c(O)cc2c1COC2=O
[M+H]+
Phthalide derivatives
426.300293
1
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69
17
false
CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C
[M+H]+
Piperidine alkaloids
750.407043
-1
[ 59.01499938964844, 71.04900360107422, 133.0469970703125, 133.05499267578125, 175.06100463867188, 176.06500244140625, 298.2879943847656 ]
[ 0.050999999046325684, 0.027000000700354576, 0.026000000536441803, 0.019999999552965164, 1, 0.05299999937415123, 0.014000000432133675 ]
24
25
false
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)OC(C)=O)CCC3(C)C5CC(O)C4C21O
[M-H]-
Steroidal alkaloids
323.148926
1
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5
49
true
COc1cc(O)c2c(c1)CC(CC1CC(O)CC(C)O1)OC2=O
[M+H]+
Isocoumarins
333.207123
-1
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5
49
true
C=C(C)C1CC2(C)C(C)CC(=O)CC2C(OC(=O)C=C(C)C)C1O
[M-H]-
Eremophilane sesquiterpenoids
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56
9
false
COc1c(C)c(O)c(C)c(O)c1C(=O)CCc1ccccc1
[M+H]+
Chalcones
751.329712
1
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5
49
true
NC(CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)NC(Cc1ccccc1)C(=O)O
[M+H]+
Tripeptides
234.169968
1
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36
9
false
CCC(O)CC1CCC(C(C)C(=O)O)O1
[M+H4N]+
null
1,109.610229
1
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5
25
false
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(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
377.19696
-1
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5
49
true
COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)O)C(C)C3C(=O)C(O)C12
[M-H]-
Cassane diterpenoids
154.050964
-1
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5
49
true
COc1c(O)[nH]c(C)cc1=O
[M-H]-
Pyridine alkaloids
263.128876
-1
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5
49
true
C=C1C(=O)OC2CC3(C)CCCC4(CO4)C3(O)CC12
[M-H]-
Eudesmane sesquiterpenoids
297.160858
-1
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5
49
true
CC1OC2(C)c3[nH]c4ccccc4c3CN3CCC2C1(O)C3
[M-H]-
Carboline alkaloids
771.177795
-1
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5
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true
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1O)C(=O)OC(C)C2
[M-H]-
Isocoumarins
559.266785
1
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36
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false
CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3
[M+K]+
Ecdysteroids
1,203.580444
-1
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5
49
true
C=C1CCC2(C(=O)OC3OC(O)C(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
[M-H]-
Oleanane triterpenoids
337.238434
-1
[ 17.0032901763916, 275.165283203125, 293.17584228515625, 301.21728515625, 303.1965637207031, 305.17584228515625, 317.21221923828125, 319.19146728515625, 319.2278747558594, 321.2071228027344, 333.2071228027344, 335.2227783203125, 337.2384338378906 ]
[ 0.0025067224632948637, 0.010573811829090118, 0.00305364397354424, 0.6159245371818542, 0.2103823870420456, 0.0030080671422183514, 0.37186089158058167, 0.02880452200770378, 0.6476459503173828, 0.022287042811512947, 0.016362061724066734, 0.07593090832233429, 1 ]
5
49
true
CC1=CC(O)CC(C)(O)C=CC(C(C)C)CCC(C)(O)C2OC2C1
[M-H]-
Cembrane diterpenoids
224.058716
1
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5
49
true
NC(CSCCC(O)C(=O)O)C(=O)O
[M+H]+
Aminoacids
498.899994
-1
[ 98.70177459716797, 118.61508178710938, 169.05870056152344, 219.18524169921875, 268.8489074707031, 341.8475036621094, 367.16552734375, 384.69781494140625, 418.7850646972656, 452.7740478515625, 498.896240234375 ]
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14
24
false
O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
[M-H]-
null
229.123398
-1
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5
49
true
CC1=CC2=C(CC(C)(C)C2)C2=C(COC2=O)C1
[M-H]-
Lactarane sesquiterpenoids
393.227173
1
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5
49
true
CC(=O)OC1CCC2(C)C(C(=O)C(O)C(C)C2(O)CCc2ccoc2)C1(C)C
[M+H]+
Labdane diterpenoids
463.123474
1
[ 258.0520324707031, 268.0229187011719, 268.03759765625, 286.04364013671875, 286.0583190917969, 287.0465393066406, 287.0594482421875, 301.0273132324219, 301.0709228515625, 302.00286865234375, 302.0631103515625, 302.07684326171875, 303.0729064941406, 463.1125183105469, 463.13580322265625 ]
[ 0.018018018454313278, 0.006006006151437759, 0.011011010967195034, 0.09009008854627609, 0.03303303197026253, 0.01001000963151455, 0.01001000963151455, 0.015015015378594398, 1, 0.006006006151437759, 0.06506506353616714, 0.1411411464214325, 0.023023022338747978, 0.1501501500606537, 0.18918919563293457 ]
4
25
false
COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O
[M+H]+
Anthocyanidins
611.155884
-1
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5
49
true
CCCC1Cc2c(c(OC)c3c(=O)cc4oc5c6c(c(OC)c7c(=O)cc8oc2c3c4c8c57)C(=O)OC(CCC)C6O)C(=O)O1
[M-H]-
Ericamycins
205.087021
-1
[ 25.00836944580078, 41.00328826904297, 44.998199462890625, 51.02402114868164, 53.00328826904297, 59.013851165771484, 67.0189437866211, 67.0553207397461, 68.99819946289062, 77.00328826904297, 77.0396728515625, 83.01384735107422, 83.05023956298828, 85.02950286865234, 93.03459167480469, 95.01384735107422, 95.05023956298828, 107.01384735107422, 108.99311828613281, 109.02950286865234, 109.06588745117188, 111.00877380371094, 119.01384735107422, 119.05023956298828, 121.02950286865234, 123.04515075683594, 133.06588745117188, 135.00877380371094, 135.08154296875, 137.0244140625, 139.04006958007812, 145.06588745117188, 157.06588745117188, 159.08154296875, 161.0244140625, 161.09718322753906, 163.04006958007812, 165.05572509765625, 175.04006958007812, 177.05572509765625, 179.0713653564453, 187.07644653320312, 189.05572509765625, 203.0713653564453, 205.08702087402344 ]
[ 0.0003015075344592333, 0.07159128785133362, 0.007470686919987202, 0.0012060301378369331, 0.02649916335940361, 0.007001675199717283, 0.20844221115112305, 0.020536012947559357, 0.007403685245662928, 0.012026800774037838, 0.027135677635669708, 0.04345058649778366, 0.003216080367565155, 0.0017755443695932627, 1, 0.017051925882697105, 0.010217755101621151, 0.10174204409122467, 0.03879396989941597, 0.22087101638317108, 0.0003350083716213703, 0.026264656335115433, 0.02864321693778038, 0.0025795644614845514, 0.031490787863731384, 0.0001005025114864111, 0.00016750418581068516, 0.002278056927025318, 0.00214405357837677, 0.5488442182540894, 0.018793970346450806, 0.0013065326493233442, 0.003149078693240881, 0.0038190954364836216, 0.0013735343236476183, 0.016917923465371132, 0.0004020100459456444, 0.0007370184175670147, 0.0014405359979718924, 0.002211055252701044, 0.0009045226033776999, 0.00016750418581068516, 0.00214405357837677, 0.0017085426952689886, 0.03413735330104828 ]
5
49
true
CC(C)=CCOc1ccc(C(=O)O)cc1
[M-H]-
Simple phenolic acids
969.539978
1
[ 325.1889953613281, 325.197998046875, 325.20599365234375, 326.1929931640625, 326.2030029296875, 365.1050109863281, 433.218994140625 ]
[ 1, 0.9800000190734863, 0.4970000088214874, 0.10700000077486038, 0.34200000762939453, 0.47699999809265137, 0.07500000298023224 ]
51
31
false
CC(C)=CCCC(C)(OC1OC(CO)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+Na]+
Dammarane and Protostane triterpenoids
453.190765
1
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5
49
true
COc1c(-c2ccc(O)c(O)c2CC2C(C)=CCCC2(C)C)oc2cc(O)cc(O)c2c1=O
[M+H]+
Flavonols
195.052368
-1
[ 41.01554870605469, 41.998329162597656, 52.0070915222168, 67.03143310546875, 68.00414276123047, 80.0038070678711, 93.0345230102539, 95.0257568359375, 110.03949737548828, 121.0167007446289, 122.00199890136719, 123.010498046875, 135.03460693359375, 136.03900146484375, 137.027099609375, 180.0299072265625 ]
[ 0.043198518455028534, 1, 0.01921273022890091, 0.05851316824555397, 0.022429699078202248, 0.11035139858722687, 0.018238209187984467, 0.030786480754613876, 0.093538299202919, 0.017420869320631027, 0.053734879940748215, 0.021931959316134453, 0.022256800904870033, 0.0215756893157959, 0.6071527600288391, 0.04041118174791336 ]
33
25
false
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O
[M-H]-
Purine alkaloids
463.16098
-1
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5
49
true
CC(=O)OCC1=C2C(OC(=O)C3(C)CO3)CC(C)=CC(OC(C)=O)CC3(C)OC3C2OC1=O
[M-H]-
Germacrane sesquiterpenoids
539.301453
-1
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5
49
true
CC12CCC(OC(=O)CCCCCCC(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312
[M-H]-
Bufadienolides
216.089996
1
[ 179.02999877929688, 179.0330047607422, 194.1020050048828, 194.10499572753906, 216.0760040283203, 216.0850067138672, 224.56399536132812, 225.06500244140625 ]
[ 0.009999999776482582, 0.007000000216066837, 0.010999999940395355, 0.006000000052154064, 0.035999998450279236, 1, 0.006000000052154064, 0.010999999940395355 ]
5
31
false
COCCNc1ncnc2[nH]cnc12
[M+Na]+
Purine alkaloids
808.485535
1
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5
49
true
C#CCCCC1OC(=O)CNC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C
[M+H]+
Cyclic peptides
1,277.580811
-1
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5
49
true
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(O)C3OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1
[M-H]-
Oleanane triterpenoids
198.076294
1
[ 83.08599853515625, 135.04400634765625, 139.03900146484375, 152.0709991455078, 181.0500030517578, 198.18499755859375 ]
[ 0.009999999776482582, 0.01899999938905239, 0.03400000184774399, 0.08399999886751175, 0.028999999165534973, 1 ]
14
22
false
NC(Cc1ccc(O)c(O)c1)C(=O)O
[M+H]+
Aminoacids
376.154327
1
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5
49
true
CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc5c(c4[nH]c23)OC(C)(C)C=C5)O1
[M+H]+
Acridone alkaloids
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