MassBank Record: MSBNK-MSSJ-MSJ02027
ACCESSION: MSBNK-MSSJ-MSJ02027
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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 60 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$SPLASH: splash10-014i-3900000000-6734fdb3f84b17576dfc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
39.0226 0.27391 36
50.0149 0.67848 90
51.0227 0.34685 46
52.0305 0.32092 43
55.0176 0.49571 66
65.0384 0.92453 123
68.0255 0.52712 70
77.0384 0.51077 68
78.0099 0.80521 107
78.0463 0.4976 66
89.0384 1.26198 168
90.0463 0.62874 83
91.0541 1.72507 229
96.0204 2.7645 367
105.0333 0.92355 123
106.0412 0.72494 96
111.0438 0.71562 95
115.054 3.03578 403
118.041 7.52516 999
121.0282 0.68229 91
124.0152 1.76958 235
125.0231 0.80055 106
129.0696 0.80334 107
139.0539 1.16685 155
141.0696 2.07766 276
157.0646 2.28165 303
168.0567 3.35426 445
169.0645 0.98079 130
197.0596 1.33555 177
//