MassBank Record: MSBNK-IPB_Halle-PB002409
ACCESSION: MSBNK-IPB_Halle-PB002409
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:15 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 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0009000000-fb7dfb09272d435ea607
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
151.006 321.794 31
178.998 403.498 39
301.029 10000.000 999
//
system version 2.2.6-SNAPSHOT