ACCESSION: MSBNK-MSSJ-MSJ00958
RECORD_TITLE: Genistin; ESI-QTOF; MS; NEGATIVE
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$NAME: Genistin
CH$COMPOUND_CLASS: 7-hydroxyisoflavone
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 529-59-9
CH$LINK: CHEBI 27514
CH$LINK: CHEMSPIDER 4444736
CH$LINK: INCHIKEY ZCOLJUOHXJRHDI-CMWLGVBASA-N
CH$LINK: PUBCHEM CID:5281377

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

PK$SPLASH: splash10-02u0-0090711050-0349837037c7f2431243
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  269.0486 650.134 999
  270.0522 108.997 167
  431.1018 511.284 786
  432.1055 116.025 178
  521.1339 165.893 255
  647.1537 85.001 131
  863.2075 304.596 468
  864.211 142.642 219
//