ACCESSION: MSBNK-MSSJ-MSJ00932
RECORD_TITLE: Daidzein; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.09.29
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$NAME: Daidzein
CH$COMPOUND_CLASS: 7-Hydroxyisoflavone
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: CAS 486-66-8
CH$LINK: CHEBI 28197
CH$LINK: CHEMSPIDER 4445025
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281708

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 253.05063
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000x-6910000000-1af6046e588cb8780ef0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.003 4.123 633
  49.008 0.628 96
  63.0237 0.295 45
  65.003 1.422 218
  77.0393 0.488 75
  89.0393 0.48 74
  91.0186 4.732 727
  104.0264 1.755 270
  117.0342 0.893 137
  132.0213 6.506 999
  133.029 1.256 193
  167.0498 1.355 208
  180.0575 1.047 161
  195.0447 3.714 570
  208.0524 0.862 132
  223.0396 1.798 276
//