MassBank Record: MSBNK-MSSJ-MSJ02026
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
//