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Name
Formula / Structure
ExactMass
ID
3,7-Dihydroxy-3',4'-dimethoxyflavone
5 spectra
C17H14O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
314.07904
LC-APCI-QTOF; MS; NEGATIVE
MSBNK-Washington_State_Univ-BML80348
LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
MSBNK-Washington_State_Univ-BML01678
LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
MSBNK-Washington_State_Univ-BML01688
LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
MSBNK-Washington_State_Univ-BML01698
LC-ESI-QTOF; MS; NEGATIVE
MSBNK-Washington_State_Univ-BML80346
3,7-Dimethylxanthine
15 spectra
C7H8N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
180.06470
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311092626
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311092618
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311092621
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311092629
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311092624
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311092622
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311092619
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311092617
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092620
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092628
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311092623
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311092625
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311092630
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311092631
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311092627
3,7-Dioxo-5a-cholan-24-oic acid
4 spectra
C24H36O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
388.26135
LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
MSBNK-Nihon_Univ-NU000724
LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V
MSBNK-Nihon_Univ-NU000725
LC-ESI-TOF; MS; NEGATIVE; in source decay -60 V
MSBNK-Nihon_Univ-NU000722
LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
MSBNK-Nihon_Univ-NU000723
3,7-Dioxo-5b-cholan-24-oic acid
5 spectra
C24H36O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
388.26135
LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
MSBNK-Nihon_Univ-NU000679
LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V
MSBNK-Nihon_Univ-NU000680
LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
MSBNK-Nihon_Univ-NU000676
LC-ESI-TOF; MS; NEGATIVE; in source decay -60 V
MSBNK-Nihon_Univ-NU000677
LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
MSBNK-Nihon_Univ-NU000678
3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medica...
2 spectra
C55H82O27
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1174.50427
LC-ESI-QTOF; MS
MSBNK-BS-BS001224
LC-ESI-QTOF; MS2; CE:62 eV; [M-H]-
MSBNK-BS-BS001225
3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR)
2 spectra
C44H68O17
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
868.44568
LC-ESI-QTOF; MS
MSBNK-BS-BS001199
LC-ESI-QTOF; MS2; CE:51 eV; [M-H]-
MSBNK-BS-BS001198
3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR)
2 spectra
C44H66O17
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
866.42999
LC-ESI-QTOF; MS
MSBNK-BS-BS001201
LC-ESI-QTOF; MS2; CE:51 eV; [M-H]-
MSBNK-BS-BS001200
3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic aci...
2 spectra
C44H68O16
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
852.45068
LC-ESI-QTOF; MS
MSBNK-BS-BS001203
LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
MSBNK-BS-BS001202
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-ga...
6 spectra
C33H40O19
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
740.66400
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042107
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042108
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042109
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042110
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042111
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS042112
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-ga...
2 spectra
C33H40O19
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
740.66400
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT204210
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT204213
3-((Ethylphenylamino)methyl)benzenesulfonic acid
9 spectra
C15H17NO3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
291.09293
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001808
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001805
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001804
LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
MSBNK-LCSB-LU087951
LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
MSBNK-LCSB-LU087952
LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
MSBNK-LCSB-LU087953
LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
MSBNK-LCSB-LU087954
LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
MSBNK-LCSB-LU087955
LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
MSBNK-LCSB-LU087956
3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(4-Imidaz...
1 spectrum
C6H6N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
138.12601
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT204730
3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(4-Imidaz...
1 spectrum
C6H6N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
138.12601
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS047307
3-(2-Hydroxyphenyl)propionic 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-KO001676
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001677
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001678
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001679
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001680
3-(2-Naphthyl)-D-alanine
4 spectra
C13H13NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
215.09464
LC-APCI-QTOF; MS; NEGATIVE
MSBNK-Washington_State_Univ-BML80298
LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
MSBNK-Washington_State_Univ-BML01675
LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
MSBNK-Washington_State_Univ-BML01685
LC-ESI-QTOF; MS; NEGATIVE
MSBNK-Washington_State_Univ-BML80296
3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR)
4 spectra
C51H80O23
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1060.50903
LC-ESI-QTOF; MS
MSBNK-BS-BS001163
LC-ESI-QTOF; MS2; CE:52 eV; [M-H]-
MSBNK-BS-BS001160
LC-ESI-QTOF; MS2; CE:58 eV; [M-H]-
MSBNK-BS-BS001162
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001161
3-(3-hydroxyanthraniloyl)alanine, DL-3-Hydroxykynu...
1 spectrum
C10H12N2O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
224.21600
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT201600
3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benz...
3 spectra
C10H10N2O4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
254.03613
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000364
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000365
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT000366
3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol ...
3 spectra
C51H80O21
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1028.51917
LC-ESI-QTOF; MS
MSBNK-BS-BS001165
LC-ESI-QTOF; MS2; CE:57 eV; [M-H]-
MSBNK-BS-BS001164
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001166
3-(4-Hydroxyphenyl)propionic 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-KO001096
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001097
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001098
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001099
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001100
3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-...
5 spectra
C15H12O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
272.06848
LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
MSBNK-Fiocruz-FIO00362
LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
MSBNK-Fiocruz-FIO00363
LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
MSBNK-Fiocruz-FIO00364
LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
MSBNK-Fiocruz-FIO00365
LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
MSBNK-Fiocruz-FIO00366
3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR)
3 spectra
C45H68O19
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
912.43549
LC-ESI-QTOF; MS
MSBNK-BS-BS001016
LC-ESI-QTOF; MS2; CE:52 eV; [M-H]-
MSBNK-BS-BS001018
LC-ESI-QTOF; MS2; CE:70 eV; [M-H]-
MSBNK-BS-BS001017
3-(Diethylcarbamoyl)benzoic acid
1 spectrum
C12H15NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
221.10519
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111012841
3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogen...
3 spectra
C48H74O17
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
922.49261
LC-ESI-QTOF; MS
MSBNK-BS-BS001119
LC-ESI-QTOF; MS2; CE:53 eV; [M-H]-
MSBNK-BS-BS001118
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001120
3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(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-BS001183
LC-ESI-QTOF; MS2; CE:100 eV; [M-H]-
MSBNK-BS-BS001184
LC-ESI-QTOF; MS2; CE:75 eV; [M-H]-
MSBNK-BS-BS001182
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001180
LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
MSBNK-BS-BS001181
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