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Name
Formula / Structure
ExactMass
ID
Adipic acid
5 spectra
C6H10O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
146.05791
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000148
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000149
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000150
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000151
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000152
Agmatine
5 spectra
C5H14N4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
130.12186
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002253
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002254
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002255
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002256
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002257
Albendazole
3 spectra
C12H15N3O2S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
265.08850
LC-ESI-IT; MS2; m/z: 266; [M+H]+
MSBNK-Keio_Univ-KO008866
LC-ESI-IT; MS3; m/z: 266/234; [M+H]+
MSBNK-Keio_Univ-KO008867
LC-ESI-IT; MS4; m/z: 266/234/192; [M+H]+
MSBNK-Keio_Univ-KO008868
Allantoic acid
5 spectra
C4H8N4O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
176.05455
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000223
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000224
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000225
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000226
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000227
Alliin
5 spectra
C6H11NO3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
177.04596
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002188
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002189
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002190
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002191
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002192
allo-Threonine
9 spectra
C4H9NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
119.05824
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO004102
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001895
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO004103
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001896
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO004104
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001897
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO004105
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001898
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO004106
Allocryptopine
12 spectra
C21H23NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
369.15762
LC-ESI-IT; MS2; m/z: 370; [M+H]+
MSBNK-Keio_Univ-KO008812
LC-ESI-IT; MS3; m/z: 370/188; [M+H]+
MSBNK-Keio_Univ-KO008815
LC-ESI-IT; MS3; m/z: 370/206; [M+H]+
MSBNK-Keio_Univ-KO008814
LC-ESI-IT; MS3; m/z: 370/290; [M+H]+
MSBNK-Keio_Univ-KO008813
LC-ESI-IT; MS4; m/z: 370/290/232; [M+H]+
MSBNK-Keio_Univ-KO008818
LC-ESI-IT; MS4; m/z: 370/290/260; [M+H]+
MSBNK-Keio_Univ-KO008817
LC-ESI-IT; MS4; m/z: 370/290/275; [M+H]+
MSBNK-Keio_Univ-KO008816
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002318
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002319
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002320
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002321
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002322
alpha-D-(+)-mannose 1-phosphate
5 spectra
C6H13O9P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
260.02972
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001457
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001458
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001459
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001460
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001461
alpha-Methylserine
5 spectra
C4H9NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
119.05824
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003352
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003353
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003354
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003355
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003356
Amantadine
5 spectra
C10H17N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
151.13609
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002183
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002184
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002185
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002186
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002187
Amidopyrine
9 spectra
C13H17N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
231.13716
LC-ESI-IT; MS2; m/z: 232; [M+H]+
MSBNK-Keio_Univ-KO008856
LC-ESI-IT; MS3; m/z: 232/113; [M+H]+
MSBNK-Keio_Univ-KO008858
LC-ESI-IT; MS3; m/z: 232/187; [M+H]+
MSBNK-Keio_Univ-KO008857
LC-ESI-IT; MS4; m/z: 232/187/159; [M+H]+
MSBNK-Keio_Univ-KO008859
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002208
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002209
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002210
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002211
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002212
Amifostine
5 spectra
C5H15N2O3PS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
214.05409
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002348
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002349
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002350
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002351
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002352
Amikacin
5 spectra
C22H43N5O13
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
585.28577
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002413
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002414
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002415
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002416
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002417
Amiloride
8 spectra
C6H8ClN7O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
229.04790
LC-ESI-IT; MS2; m/z: 230; [M+H]+
MSBNK-Keio_Univ-KO008833
LC-ESI-IT; MS3; m/z: 230/171; [M+H]+
MSBNK-Keio_Univ-KO008835
LC-ESI-IT; MS3; m/z: 230/189; [M+H]+
MSBNK-Keio_Univ-KO008834
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002393
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002394
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002395
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002396
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002397
Aminophylline
10 spectra
C7H8N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
180.06473
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002408
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000310
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002409
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000311
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002410
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000312
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002411
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000313
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002412
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000314
Ampicillin
5 spectra
C16H19N3O4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
349.10962
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002373
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002374
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002375
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002376
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002377
Anabasine
5 spectra
C10H14N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
162.11571
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002203
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002204
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002205
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002206
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002207
Aniline
10 spectra
C6H7N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
93.05785
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002163
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002343
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002164
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002344
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002165
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002345
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002166
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002346
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002167
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002347
Anthranilic 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-KO002043
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000014
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002044
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000015
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002045
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000016
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002046
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000017
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002047
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000018
Apramycin
11 spectra
C21H41N5O11
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
539.28027
LC-ESI-IT; MS2; m/z: 540; [M+H]+
MSBNK-Keio_Univ-KO008806
LC-ESI-QQ; MS2; CE:10 V; [M+2H]++
MSBNK-Keio_Univ-KO002243
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002238
LC-ESI-QQ; MS2; CE:20 V; [M+2H]++
MSBNK-Keio_Univ-KO002244
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002239
LC-ESI-QQ; MS2; CE:30 V; [M+2H]++
MSBNK-Keio_Univ-KO002245
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002240
LC-ESI-QQ; MS2; CE:40 V; [M+2H]++
MSBNK-Keio_Univ-KO002246
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002241
LC-ESI-QQ; MS2; CE:50 V; [M+2H]++
MSBNK-Keio_Univ-KO002247
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002242
Arginine ethyl ester
5 spectra
C8H18N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
202.14297
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002248
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002249
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002250
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002251
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002252
Argininosuccinic acid
18 spectra
C10H18N4O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
290.12262
LC-ESI-IT; MS2; m/z: 291; [M+H]+
MSBNK-Keio_Univ-KO008844
LC-ESI-IT; MS3; m/z: 291/115; [M+H]+
MSBNK-Keio_Univ-KO008851
LC-ESI-IT; MS3; m/z: 291/116; [M+H]+
MSBNK-Keio_Univ-KO008850
LC-ESI-IT; MS3; m/z: 291/133; [M+H]+
MSBNK-Keio_Univ-KO008849
LC-ESI-IT; MS3; m/z: 291/158; [M+H]+
MSBNK-Keio_Univ-KO008848
LC-ESI-IT; MS3; m/z: 291/176; [M+H]+
MSBNK-Keio_Univ-KO008847
LC-ESI-IT; MS3; m/z: 291/228; [M+H]+
MSBNK-Keio_Univ-KO008846
LC-ESI-IT; MS3; m/z: 291/273; [M+H]+
MSBNK-Keio_Univ-KO008845
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002108
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000072
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002109
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000073
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002110
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000074
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002111
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000075
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002112
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000076
Atropine
7 spectra
C17H23NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
289.16779
LC-ESI-IT; MS2; m/z: 290; [M+H]+
MSBNK-Keio_Univ-KO008864
LC-ESI-IT; MS3; m/z: 290/124; [M+H]+
MSBNK-Keio_Univ-KO008865
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002223
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002224
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002225
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002226
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002227
Azelaic acid
5 spectra
C9H16O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
188.10486
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000123
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000124
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000125
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000126
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000127
Azetidine-2-carboxylic acid
3 spectra
C4H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
101.04768
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000297
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000298
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000299
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