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MassBank Record: BML01639

Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 40 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01639
RECORD_TITLE: Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 311
MS$FOCUSED_ION: PRECURSOR_M/Z 959.2457
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0009000110-7aab420531836ef68db3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  141.013 29 48
  199.6828 33 55
  269.246 44 73
  298.9918 20 33
  311.0546 599 999
  311.1228 29 48
  353.0735 90 150
  461.8622 27 45
  612.4601 29 48
  713.1534 31 52
  755.1627 22 37
  755.19 71 118
  771.1978 32 53
  813.2477 34 57
  815.2352 22 37
  857.2108 51 85
  870.2913 21 35
//

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