ACCESSION: MSBNK-IPB_Halle-PB002412
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0829-8900000000-d5a528d6e21b618ea2b1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  63.024 7137.554 712
  65.003 10000.000 999
  67.019 174.250 16
  83.012 3144.554 313
  93.033 4522.219 451
  95.014 359.847 34
  96.021 423.905 41
  107.016 5295.365 528
  108.024 1454.025 144
  109.031 1544.172 153
  115.057 159.084 14
  117.034 392.937 38
  119.015 252.095 24
  120.023 258.034 24
  121.030 5329.303 531
  124.016 247.958 23
  130.042 166.720 15
  131.050 225.899 21
  132.022 252.413 24
  133.029 1100.859 109
  134.037 153.251 14
  135.045 519.673 50
  137.025 193.340 18
  139.041 1316.152 130
  143.052 196.203 18
  145.032 364.089 35
  146.038 150.811 14
  147.044 264.609 25
  148.019 325.909 31
  149.026 545.127 53
  151.005 2414.890 240
  155.053 176.371 16
  157.034 155.054 14
  158.040 369.817 35
  159.048 573.231 56
  161.027 906.777 89
  162.035 149.857 13
  163.009 459.964 44
  164.014 228.020 21
  169.019 211.793 20
  171.046 184.855 17
  175.038 195.885 18
  177.056 180.295 17
  182.036 174.992 16
  183.043 361.650 35
  187.038 191.643 18
  199.036 288.154 27
  211.039 241.065 23
  227.035 439.389 42
  243.034 173.931 16
//