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MassBank Record: PR040021

Genistein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+

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

ACCESSION: PR040021
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',5,7-trihydroxyisoflavone
CH$NAME: Genistein
CH$NAME: Gens
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS 446-72-0
CH$LINK: KAPPAVIEW KPC01275
CH$LINK: KEGG C06563
CH$LINK: KNAPSACK C00002526
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022308

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00di-0290000000-4592d557e739a114cbfa
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0278 355 14
  68.9871 306 12
  91.0486 2078 83
  115.0515 657 26
  119.0465 413 16
  121.0263 299 11
  131.0478 285 11
  141.0689 718 28
  145.0284 495 19
  149.0229 823 32
  153.0182 3046 121
  153.0797 256 10
  159.0441 378 15
  165.0188 269 10
  169.0654 721 28
  197.0604 779 31
  215.0712 1954 78
  243.0662 1271 50
  253.0502 717 28
  271.0606 24950 999
  271.1437 1421 56
  272.0646 1545 61
//

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