ACCESSION: MSBNK-MSSJ-MSJ02033
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 283.06120
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01qj-0980000000-c615d2b2969312fbe423
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0032 0.8226 71
  94.0059 1.3944 121
  132.0217 0.8036 70
  133.0295 1.3479 117
  147.0087 1.6574 144
  155.0502 1.317 114
  167.0502 2.1636 187
  183.0451 4.4914 389
  184.0529 8.8489 766
  195.0451 1.8335 159
  196.0529 4.92 426
  211.04 11.5337 999
  239.035 7.7616 672
  240.0427 5.1294 444
  267.0298 1.6954 147
//