MassBank Record: MSBNK-MSSJ-MSJ02032
ACCESSION: MSBNK-MSSJ-MSJ02032
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 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 40 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$SPLASH: splash10-0006-0390000000-82f2310bba1718b5d915
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
184.0529 31.1825 354
196.0529 26.9274 306
211.04 18.4293 209
239.0349 18.3625 209
240.0425 87.9525 999
267.0298 11.5393 131
268.0376 29.712 337
//