ACCESSION: MSBNK-MSSJ-MSJ00924
RECORD_TITLE: Daidzein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 255.06519
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f7o-8900000000-3330c5bdcdd9cde3418f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.0225 0.803 58
  53.0383 0.6 43
  55.0175 1.032 74
  65.0383 6.753 484
  68.9969 0.96 69
  77.0384 0.959 69
  81.0333 3.235 232
  91.0539 13.933 999
  105.0333 0.945 68
  127.054 1.448 104
  128.0618 4.094 294
  137.023 5.322 382
  152.0617 8.339 598
  153.0695 3.722 267
  181.0645 5.089 365
//