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
621.473572
-1
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5
49
true
CCCCCCCCCCC=CCCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1
[M-H]-
Acetogenins
276.196899
-1
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5
49
true
CCC(O)CC1CCCC(CC(O)c2ccccc2)N1
[M-H]-
Piperidine alkaloids
239.067307
-1
[ 176.03500366210938, 179.0709991455078, 192.06700134277344, 193.0260009765625, 194.04600524902344, 207.04100036621094, 209.07000732421875, 222.06500244140625, 239.06700134277344 ]
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29
22
false
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
[M-H]-
null
1,031.994019
1
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0.015947701409459114, 0.6319120526313782 ]
5
49
true
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
[M-H]-
Triacylglycerols
765.696655
1
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5
49
true
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC(C)C
[M+H]+
Triacylglycerols
338.103394
-1
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5
49
true
COc1c(O)ccc2c1-c1nccc3c(OC)c(OC)c(OC)c-2c13
[M-H]-
Aporphine alkaloids
901.727966
1
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5
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true
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
[M+H]+
Triacylglycerols
236.092834
-1
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5
49
true
COC(=O)c1cncc2c1CC(OC)OC2C
[M-H]-
Pyridine alkaloids
177.102203
1
[ 70.06500244140625, 80.05000305175781, 98.05999755859375, 118.06500244140625, 120.08100128173828, 146.05999755859375, 177.1020050048828 ]
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59
22
false
CN1C(=O)CCC1c1cccnc1
[M+H]+
Pyridine alkaloids
819.74469
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Triacylglycerols
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5
49
true
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
[M+H]+
Triacylglycerols