ACCESSION: MSBNK-MSSJ-MSJ02027
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.10.17
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$NAME: Glycitein
CH$COMPOUND_CLASS: Natural product; Isoflavone
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06847
CH$SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
CH$LINK: CAS 40957-83-3
CH$LINK: CHEBI 34778
CH$LINK: CHEMSPIDER 4476508
CH$LINK: INCHIKEY DXYUAIFZCFRPTH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5317750

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

MS$FOCUSED_ION: PRECURSOR_M/Z 285.07575
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-3900000000-6734fdb3f84b17576dfc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0226 0.27391 36
  50.0149 0.67848 90
  51.0227 0.34685 46
  52.0305 0.32092 43
  55.0176 0.49571 66
  65.0384 0.92453 123
  68.0255 0.52712 70
  77.0384 0.51077 68
  78.0099 0.80521 107
  78.0463 0.4976 66
  89.0384 1.26198 168
  90.0463 0.62874 83
  91.0541 1.72507 229
  96.0204 2.7645 367
  105.0333 0.92355 123
  106.0412 0.72494 96
  111.0438 0.71562 95
  115.054 3.03578 403
  118.041 7.52516 999
  121.0282 0.68229 91
  124.0152 1.76958 235
  125.0231 0.80055 106
  129.0696 0.80334 107
  139.0539 1.16685 155
  141.0696 2.07766 276
  157.0646 2.28165 303
  168.0567 3.35426 445
  169.0645 0.98079 130
  197.0596 1.33555 177
//