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MassBank Record: BML01623

Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-

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

ACCESSION: 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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