MassBank Record: MSBNK-IPB_Halle-PB002406
ACCESSION: MSBNK-IPB_Halle-PB002406
RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]-
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1742
COMMENT: CONFIDENCE confident structure
CH$NAME: Naringenin chalcone
CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CH$COMPOUND_CLASS: Natural Product; Chalcone
CH$FORMULA: C15H12O5
CH$EXACT_MASS: 272.06847
CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
CH$LINK: INCHIKEY
YQHMWTPYORBCMF-ZZXKWVIFSA-N
CH$LINK: KEGG
C06561
CH$LINK: PUBCHEM
CID:5280960
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0910000000-afe3bb20e73181050052
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
65.004 90.224 8
83.013 181.369 17
93.035 807.988 79
107.016 1796.138 178
119.050 4759.710 474
125.024 186.417 17
145.031 171.824 16
151.002 10000.000 999
165.020 676.322 66
169.012 226.136 21
177.017 1379.197 136
185.058 205.289 19
187.038 199.803 18
227.071 517.775 50
271.061 3825.982 381
//
system version 2.2.8-SNAPSHOT