MassBank Record: MSBNK-IPB_Halle-PB002410
ACCESSION: MSBNK-IPB_Halle-PB002410
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]-
DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1761
COMMENT: CONFIDENCE confident structure
CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonol
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.04265
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: KEGG
C00389
CH$LINK: PUBCHEM
CID:5280343
CH$LINK: COMPTOX
DTXSID4021218
AC$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$SPLASH: splash10-0udi-0903000000-fd4be6f2614be7172a35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
107.016 756.023 74
121.029 1763.081 175
125.023 103.069 9
149.026 195.028 18
151.004 10000.000 999
163.019 202.854 19
169.013 160.503 15
178.996 6476.907 646
193.010 291.392 28
229.052 412.153 40
245.049 204.542 19
257.048 238.760 22
273.044 895.658 88
301.035 7664.570 765
//
system version 2.2.6-SNAPSHOT