ACCESSION: MSBNK-MSSJ-MSJ00923
RECORD_TITLE: Daidzein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0f84-2910000000-7cdad8974b3f49907492
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0175 1.388 105
  65.0383 1.949 148
  68.9969 0.926 70
  81.0333 1.402 106
  91.054 10.976 831
  105.0334 0.761 58
  119.0489 2.22 168
  121.0282 1.09 83
  128.0618 3.162 239
  129.0696 2.008 152
  131.049 1.124 85
  137.023 13.193 999
  143.0854 1.162 88
  145.0282 1.399 106
  152.0618 3.926 297
  153.0696 7.113 539
  157.0646 1.943 147
  171.0803 2.204 167
  181.0645 13.188 999
  184.0518 1.496 113
  197.0597 1.431 108
  199.0751 12.793 969
  227.0702 4.328 328
  237.0547 2.613 198
  255.0652 6.063 459
//