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MassBank Record: BML01606

Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01606
RECORD_TITLE: Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+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 POSITIVE
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 10.041
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 139
MS$FOCUSED_ION: PRECURSOR_M/Z 901.2397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052s-0910000000-a2bf98d5ebd061f0e4aa
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  139.0382 718 999
  157.048 320 445
  199.0596 489 680
  199.0908 29 40
  229.0621 32 45
  259.0804 258 359
  313.0713 97 135
  355.0805 26 36
  571.1433 30 42
  601.1465 24 33
  859.2326 86 120
//

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