ACCESSION: MSBNK-Washington_State_Univ-BML01631
RECORD_TITLE: Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 857
MS$FOCUSED_ION: PRECURSOR_M/Z 959.2457
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0002000090-a25ae6f92134d437284c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  181.0564 23 28
  311.0524 125 152
  353.0654 102 124
  362.6755 26 32
  368.7884 26 32
  463.0008 30 37
  630.915 28 34
  631.0219 37 45
  719.9777 22 27
  755.1688 45 55
  773.1786 30 37
  803.879 35 43
  806.0169 60 73
  806.9759 32 39
  815.194 130 158
  857.211 821 999
  857.3168 28 34
  857.6125 21 26
  899.1858 44 54
  917.2447 24 29
  959.2423 45 55
//