MassBank Record: MSBNK-MSSJ-MSJ02033
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
//