MassBank Record: MSBNK-MSSJ-MSJ02034
ACCESSION: MSBNK-MSSJ-MSJ02034
RECORD_TITLE: Glycitein; ESI-QTOF; MS2; NEGATIVE; [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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 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$SPLASH: splash10-01q9-2940000000-6894037794ffa7098b22
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.0032 1.39697 371
49.0083 0.55479 147
65.0031 0.17254 46
78.0111 0.23337 62
94.006 0.9289 247
117.0346 0.453 120
132.0217 0.78436 208
133.0295 1.64428 437
141.0345 0.88468 235
147.0087 0.6599 175
154.0424 0.423 112
155.0502 1.41923 377
167.0502 2.0531 546
182.0374 1.01833 271
183.0451 2.64245 702
184.0529 1.23851 329
195.0452 1.02307 272
196.0528 0.50512 134
210.0322 0.86973 231
211.04 3.75967 999
239.035 1.88941 502
240.0426 0.54384 145
//