MassBank Record: MSBNK-Washington_State_Univ-BML01623
ACCESSION: MSBNK-Washington_State_Univ-BML01623
RECORD_TITLE: Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.361
CH$NAME: Genistein -7-O-Glc-Xyl, Acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H44O22
CH$EXACT_MASS: 900.232423
CH$SMILES: CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3
CH$LINK: CHEMSPIDER
12944953
CH$LINK: PUBCHEM
CID:20106114
CH$LINK: INCHIKEY
PWNURKDPPRSGQU-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.037
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 959
MS$FOCUSED_ION: PRECURSOR_M/Z 959.2457
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0000000069-105d016f0494346c7596
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
152.341 31 14
159.1479 28 12
221.7296 21 9
297.4322 20 9
305.0193 24 11
321.1329 36 16
325.8858 20 9
353.0567 34 15
528.5955 33 14
598.0291 22 10
632.0047 27 12
794.9478 43 19
815.2031 61 27
857.2101 1230 540
857.2907 68 30
857.3483 27 12
857.4269 34 15
857.5122 30 13
857.8856 21 9
857.9389 21 9
858.2361 25 11
858.596 38 17
858.6995 20 9
876.981 22 10
899.2286 48 21
900.0658 23 10
917.25 41 18
958.9555 32 14
959.0045 41 18
959.2428 2276 999
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