ACCESSION: MSBNK-IPB_Halle-PB006206
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0029000000-1e32d3a4d88d86d283a2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  121.028 10.010 0
  137.022 110.110 10
  149.022 30.030 2
  153.017 210.210 20
  154.021 10.010 0
  161.059 10.010 0
  163.038 20.020 1
  165.016 170.170 16
  166.022 20.020 1
  183.029 50.050 4
  187.036 10.010 0
  195.026 30.030 2
  201.051 100.100 9
  202.055 10.010 0
  205.045 20.020 1
  207.027 10.010 0
  211.036 10.010 0
  213.051 20.020 1
  215.030 20.020 1
  219.054 70.070 6
  228.040 30.030 2
  229.046 790.791 78
  230.050 80.080 7
  233.037 20.020 1
  239.029 30.030 2
  245.045 10.010 0
  246.049 10.010 0
  247.056 220.220 21
  248.059 20.020 1
  257.041 720.721 71
  258.044 90.090 8
  267.019 10.010 0
  274.043 200.200 19
  275.049 100.100 9
  285.036 380.380 37
  286.038 70.070 6
  302.763 10.010 0
  303.046 10000.000 999
  303.423 10.010 0
  303.633 10.010 0
  304.049 1211.211 120
  304.157 10.010 0
  305.050 40.040 3
//