ACCESSION: MSBNK-MSSJ-MSJ00976
RECORD_TITLE: Genistein; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 269.04555
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00lr-2930000000-126e2fba01f91a83cbd6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0031 7.7551 110
  63.0238 29.2237 416
  65.0031 16.6299 237
  91.0188 12.8091 182
  105.0345 7.4979 107
  107.0138 19.9782 284
  117.0345 7.6105 108
  132.0217 12.1282 173
  133.0294 70.2191 999
  135.0451 21.9457 312
  155.0502 9.5784 136
  157.0295 11.3728 162
  159.0451 30.3035 431
  180.0581 17.6061 250
  181.0659 13.0111 185
  183.0452 17.448 248
  201.0558 11.2698 160
  224.048 15.0082 214
  269.0457 60.2862 858
//