ACCESSION: MSBNK-MSSJ-MSJ00970
RECORD_TITLE: Genistein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.10.09
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Genistein
CH$COMPOUND_CLASS: 7-hydroxyisoflavone
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$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: CHEBI 28088
CH$LINK: CHEMSPIDER 4444448
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280961

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 271.06010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9500000000-e105f20991e4843092b0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0225 0.902 56
  41.0382 0.5166 32
  43.0174 0.5726 35
  65.0382 5.3213 328
  67.0176 1.5811 98
  68.9968 3.405 210
  69.0332 0.7582 47
  91.0538 16.1966 999
  107.0488 1.3782 85
  115.0539 2.9179 180
  119.0488 1.4457 89
  121.0281 1.4896 92
  141.0695 3.1756 196
  153.0178 6.7469 416
//