ACCESSION: MSBNK-MSSJ-MSJ02026
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014l-1920000000-da06fdd7f3e0296f2eac
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0176 0.44734 56
  65.0384 0.5102 64
  91.054 1.29783 163
  96.0203 1.94545 245
  105.0332 0.72605 91
  106.0411 0.78632 99
  111.0437 1.2488 157
  115.0539 1.81979 229
  118.0409 7.93783 999
  119.0488 0.77388 97
  121.0281 0.97826 123
  124.0151 2.74235 345
  125.023 1.70731 215
  141.0695 3.19637 402
  157.0645 1.87327 236
  158.0723 0.99769 126
  168.0565 5.35809 674
  169.0645 2.49287 314
  185.0594 1.43442 181
  197.0594 3.53084 444
  213.0544 1.95888 247
  242.057 7.04774 887
//