ACCESSION: MSBNK-MSSJ-MSJ00977
RECORD_TITLE: Genistein; ESI-QTOF; MS2; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-001i-5900000000-84cb9072b9bddcbe1088
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0031 11.15 352
  63.0238 24.1644 763
  65.0031 20.1705 637
  77.0395 3.8029 120
  83.0137 1.8987 60
  89.0395 2.4044 76
  91.0188 7.8821 249
  105.0345 5.6773 179
  107.0138 7.8624 248
  117.0346 6.8452 216
  131.0502 3.0782 97
  132.0217 24.556 775
  133.0295 31.6527 999
  134.0373 11.7305 370
  135.0451 12.7431 402
  157.0295 4.4868 142
  159.0452 7.9934 252
  180.0582 4.4158 139
//