ACCESSION: MSBNK-MSSJ-MSJ00930
RECORD_TITLE: Daidzein; ESI-QTOF; MS2; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0kn9-1690000000-221a7a73448f47e7c099
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.003 2.132 64
  49.0081 0.33 10
  65.003 0.499 15
  77.0393 0.868 26
  89.0393 1.175 35
  91.0186 14.09 421
  104.0264 0.631 19
  117.0342 3.747 112
  132.0213 10.26 307
  133.0291 14.579 436
  135.0084 8.709 260
  155.0499 0.936 28
  160.0163 0.87 26
  167.0498 1.432 43
  168.0576 1.156 35
  169.0654 3.627 108
  179.0498 1.339 40
  180.0576 6.923 207
  181.0652 1.711 51
  182.0369 1.686 50
  183.0446 1.73 52
  195.0446 6.08 182
  196.0524 7.297 218
  197.0602 4.368 131
  208.0525 19.893 595
  209.0602 8.705 260
  210.0318 1.015 30
  223.0396 17.888 535
  224.0473 17.559 525
  225.055 5.551 166
  251.0345 1.611 48
  252.0423 3.715 111
  253.05 33.412 999
//