ACCESSION: MSBNK-MSSJ-MSJ02021
RECORD_TITLE: Glycitein; ESI-QTOF; MS; POSITIVE
DATE: 2021.10.17
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$NAME: Glycitein
CH$COMPOUND_CLASS: Natural product; Isoflavone
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06847
CH$SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
CH$LINK: CAS 40957-83-3
CH$LINK: CHEBI 34778
CH$LINK: CHEMSPIDER 4476508
CH$LINK: INCHIKEY DXYUAIFZCFRPTH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5317750

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0a4i-0049020000-b1859dc9e2ada0cc4658
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  285.0754 3290.7 551
  307.0568 5968.42 999
  308.0615 732.19 123
  591.1256 1838.55 308
//