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Name
Formula / Structure
ExactMass
ID
3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(...
4 spectra
C69H110O38
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1546.66797
LC-ESI-QTOF; MS
MSBNK-BS-BS001177
LC-ESI-QTOF; MS2; CE:101 eV; [M-H]-
MSBNK-BS-BS001176
LC-ESI-QTOF; MS2; CE:75 eV; [M-H]-
MSBNK-BS-BS001174
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001175
3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(...
5 spectra
C69H110O37
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1530.67297
LC-ESI-QTOF; MS
MSBNK-BS-BS001188
LC-ESI-QTOF; MS2; CE:100 eV; [M-H]-
MSBNK-BS-BS001187
LC-ESI-QTOF; MS2; CE:75 eV; [M-H]-
MSBNK-BS-BS001186
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001185
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001189
3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(...
2 spectra
C69H110O38
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1546.66797
LC-ESI-QTOF; MS2; CE:75 eV; [M-H]-
MSBNK-BS-BS001178
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001179
3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Me...
2 spectra
C64H102O33
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1398.63000
LC-ESI-QTOF; MS2; CE:71 eV; [M-H]-
MSBNK-BS-BS001190
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001191
3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhi...
4 spectra
C55H86O26
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1162.54065
LC-ESI-QTOF; MS
MSBNK-BS-BS001210
LC-ESI-QTOF; MS2; CE:54 eV; [M-H]-
MSBNK-BS-BS001207
LC-ESI-QTOF; MS2; CE:83 eV; [M-H]-
MSBNK-BS-BS001208
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001209
3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol...
3 spectra
C48H74O17
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
922.49261
LC-ESI-QTOF; MS
MSBNK-BS-BS001117
LC-ESI-QTOF; MS2; CE:53 eV; [M-H]-
MSBNK-BS-BS001116
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001115
3-(N-Morpholino)propanesulfonic acid
15 spectra
C7H15NO4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
209.07220
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL23111013697
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL23111013695
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL23111013694
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL23111013693
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL23111013700
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL23111013689
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL23111013698
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL23111013692
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111013691
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111013699
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL23111013690
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL23111013702
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL23111013701
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL23111013688
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL23111013696
3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR)
3 spectra
C54H88O23
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1104.57166
LC-ESI-QTOF; MS
MSBNK-BS-BS001148
LC-ESI-QTOF; MS2; CE:61 eV; [M-H]-
MSBNK-BS-BS001147
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001149
3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR)
4 spectra
C54H88O22
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1088.57666
LC-ESI-QTOF; MS
MSBNK-BS-BS001103
LC-ESI-QTOF; MS2; CE:59 eV; [M-H]-
MSBNK-BS-BS001101
LC-ESI-QTOF; MS2; CE:61 eV; [M-H]-
MSBNK-BS-BS001104
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001102
3-(Trifluoromethyl)benzoic acid
9 spectra
C8H5F3O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
190.02417
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000499
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000501
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000500
LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
MSBNK-LCSB-LU053151
LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
MSBNK-LCSB-LU053152
LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
MSBNK-LCSB-LU053153
LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
MSBNK-LCSB-LU053154
LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
MSBNK-LCSB-LU053155
LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
MSBNK-LCSB-LU053156
3-(Trifluoromethyl)phenol
3 spectra
C7H5F3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
162.02925
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000873
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000871
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000872
3-3-FTCA
4 spectra
C6H5F7O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
242.01778
LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
MSBNK-Eawag-EQ01146251
LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
MSBNK-Eawag-EQ01146252
LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
MSBNK-Eawag-EQ01146253
LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
MSBNK-Eawag-EQ01146254
3-[(4-Chlorobenzoyl)Amino] propanoic acid
16 spectra
C10H10ClNO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
227.03490
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL23111011129
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL23111011133
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL23111011134
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL23111011128
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL23111011130
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL23111011140
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL23111011132
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL23111011127
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL23111011138
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011131
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011139
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL23111011125
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL23111011136
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL23111011135
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL23111011137
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL23111011126
3-[(4-chlorobenzoyl)amino]propanoic acid
7 spectra
C10H10ClNO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
227.03493
LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
MSBNK-Eawag-EQ338457
LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
MSBNK-Eawag-EQ338451
LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
MSBNK-Eawag-EQ338452
LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
MSBNK-Eawag-EQ338453
LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
MSBNK-Eawag-EQ338454
LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
MSBNK-Eawag-EQ338455
LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
MSBNK-Eawag-EQ338456
3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyran...
6 spectra
C26H28O16
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
596.49402
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043107
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043108
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043109
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043110
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043111
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS043112
3-[3,5-DI(tert-butyl)-4-hydroxyphenyl]propanohydra...
3 spectra
C17H28N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
292.21509
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001222
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001217
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001221
3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylami...
3 spectra
C20H19N3O5S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
413.10455
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001951
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001953
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001950
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]...
1 spectrum
C9H17NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
219.23700
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT206370
3-Acetamido-5-aminobenzoic acid
16 spectra
C9H10N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
194.06911
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311091921
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311091922
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311091914
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311091920
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311091911
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311091919
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL2311091916
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311091918
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311091926
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311091912
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311091923
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311091915
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311091913
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311091924
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311091917
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311091925
3-Acetamidophenol
12 spectra
C8H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
151.06329
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311092744
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311092741
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311092745
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311092740
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311092743
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311092746
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092739
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092747
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311092749
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311092748
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311092742
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311092750
3-Acetyldeoxynivalenol
6 spectra
C17H22O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
338.13660
LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002970
LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002972
LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002974
LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002971
LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002973
LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
MSBNK-HBM4EU-HB002975
3-Amino-1,2,4-triazole
5 spectra
C2H4N4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
84.04360
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000089
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000090
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000091
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000092
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000093
3-Amino-3-(4-hydroxyphenyl)propionic acid
5 spectra
C9H11NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
181.07388
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000268
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000269
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000270
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000271
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000272
3-Amino-4-chlorobenzoic acid
3 spectra
C7H6ClNO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
171.00871
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002473
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002472
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002471
3-Aminoisobutanoate, beta-Aminoisobutyric acid, al...
1 spectrum
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.12100
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT209720
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