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Name
Formula / Structure
ExactMass
ID
3-Aminopropionitrile
5 spectra
C3H6N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
70.05310
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002123
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002124
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002125
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002126
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002127
3-Ethoxybenzoic acid
5 spectra
C9H10O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
166.06299
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000729
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000730
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000731
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000732
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000733
3-Fluorobenzoic acid
5 spectra
C7H5FO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
140.02736
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000794
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000795
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000796
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000797
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000798
3-Hydroxy-3-methylglutaric acid
5 spectra
C6H10O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
162.05283
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001120
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001121
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001122
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001123
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001124
3-Hydroxy-DL-kynurenine
11 spectra
C10H12N2O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
224.07971
LC-ESI-IT; MS2; m/z: 225; [M+H]+
MSBNK-Keio_Univ-KO009000
LC-ESI-IT; MS3; m/z: 225/208; [M+H]+
MSBNK-Keio_Univ-KO009001
LC-ESI-IT; MS4; m/z: 225/208/162; [M+H]+
MSBNK-Keio_Univ-KO009005
LC-ESI-IT; MS4; m/z: 225/208/166; [M+H]+
MSBNK-Keio_Univ-KO009004
LC-ESI-IT; MS4; m/z: 225/208/180; [M+H]+
MSBNK-Keio_Univ-KO009003
LC-ESI-IT; MS4; m/z: 225/208/190; [M+H]+
MSBNK-Keio_Univ-KO009002
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003118
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003119
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003120
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003121
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003122
3-Indoleacetonitrile
10 spectra
C10H8N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
156.06876
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003202
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001206
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003203
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001207
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003204
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001208
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003205
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001209
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003206
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001210
3-Indolebutyric acid
10 spectra
C12H13NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
203.09464
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003207
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001216
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003208
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001217
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003209
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001218
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003210
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001219
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003211
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001220
3-Indoxyl sulfate
5 spectra
C8H7NO4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
213.00958
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001246
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001247
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001248
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001249
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001250
3-Iodotyrosine
18 spectra
C9H10INO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
306.97055
LC-ESI-IT; MS2; m/z: 308; [M+H]+
MSBNK-Keio_Univ-KO009006
LC-ESI-IT; MS3; m/z: 308/262; [M+H]+
MSBNK-Keio_Univ-KO009008
LC-ESI-IT; MS3; m/z: 308/291; [M+H]+
MSBNK-Keio_Univ-KO009007
LC-ESI-IT; MS4; m/z: 308/262/135; [M+H]+
MSBNK-Keio_Univ-KO009013
LC-ESI-IT; MS4; m/z: 308/291/164; [M+H]+
MSBNK-Keio_Univ-KO009012
LC-ESI-IT; MS4; m/z: 308/291/245; [M+H]+
MSBNK-Keio_Univ-KO009011
LC-ESI-IT; MS4; m/z: 308/291/249; [M+H]+
MSBNK-Keio_Univ-KO009010
LC-ESI-IT; MS4; m/z: 308/291/273; [M+H]+
MSBNK-Keio_Univ-KO009009
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003227
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001241
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003228
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001242
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003229
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001243
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003230
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001244
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003231
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001245
3-Methyladenine
5 spectra
C6H7N5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
149.07014
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003367
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003368
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003369
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003370
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003371
3-Methylbenzoic acid
4 spectra
C8H8O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
136.05243
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001352
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001353
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001354
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001355
3-Methylguanine
10 spectra
C6H7N5O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
165.06506
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003407
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001389
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003408
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001390
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003409
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001391
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003410
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001392
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003411
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001393
3-Phenylpropionic acid
4 spectra
C9H10O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
150.06808
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001706
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001707
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001708
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001709
3-Phosphoglycerate
4 spectra
C3H7O7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
185.99294
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003686
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003687
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003688
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003689
4,4'-Methylene bis(o-chloroaniline)
6 spectra
C13H12Cl2N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
266.03775
LC-ESI-IT; MS2; m/z: 267; [M+H]+
MSBNK-Keio_Univ-KO009046
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003547
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003548
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003549
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003550
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003551
4-Acetylbutyric acid
5 spectra
C6H10O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
130.06299
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000156
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000157
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000158
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000159
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000160
4-Aminobenzoic acid
10 spectra
C7H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
137.04768
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002118
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000084
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002119
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000085
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002120
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000086
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002121
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000087
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002122
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000088
4-Aminoindole
5 spectra
C8H8N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
132.06876
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002093
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002094
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002095
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002096
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002097
4-Aminosalicylic acid
5 spectra
C7H7NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
153.04259
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000190
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000191
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000192
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000193
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000194
4-Chlorobenzoic acid
5 spectra
C7H5ClO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
155.99780
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000505
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000506
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000507
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000508
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000509
4-Coumaric acid
5 spectra
C9H8O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
164.04733
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000406
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000407
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000408
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000409
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000410
4-CPA
5 spectra
C8H7ClO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
186.00838
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000530
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000531
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000532
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000533
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000534
4-Fluoroaniline
5 spectra
C6H6FN
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
111.04843
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002909
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002910
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002911
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002912
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002913
4-Fluorobenzoic acid
5 spectra
C7H5FO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
140.02736
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000779
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000780
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000781
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000782
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000783
4-Hydroxy-3-methoxybenzoic acid
5 spectra
C8H8O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
168.04227
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001150
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001151
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001152
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001153
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001154
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