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MassBank Record: PB006205

Quercetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB006205
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1981
COMMENT: CONFIDENCE confident structure

CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$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$LINK: PUBCHEM CID:5280343
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-6db00d86c62d1532dd1f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  137.022 10.010 0
  153.017 10.010 0
  165.017 20.020 1
  201.054 10.010 0
  229.047 110.110 10
  230.049 10.010 0
  247.057 50.050 4
  257.041 120.120 11
  258.044 10.010 0
  274.041 40.040 3
  275.051 20.020 1
  285.036 90.090 8
  286.042 10.010 0
  302.035 20.020 1
  302.759 10.010 0
  302.838 10.010 0
  302.895 10.010 0
  303.046 10000.000 999
  303.577 10.010 0
  303.663 10.010 0
  304.050 1201.201 119
  305.051 50.050 4
//

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