ACCESSION: MSBNK-IPB_Halle-PB002411
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zmi-1900000000-9b0554a80fe8e8b94408
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.024 1232.387 122
  65.003 1638.063 162
  83.012 1187.312 117
  93.034 928.214 91
  95.014 120.534 11
  96.022 110.751 10
  107.016 6547.579 653
  108.024 375.292 36
  109.031 818.364 80
  120.022 108.781 9
  121.029 5202.003 519
  124.016 235.960 22
  125.024 183.539 17
  133.030 104.741 9
  135.042 155.927 14
  136.017 139.332 12
  139.042 719.533 70
  145.032 144.908 13
  147.042 158.865 14
  148.019 144.140 13
  149.025 955.259 94
  151.004 10000.000 999
  152.012 175.292 16
  159.047 332.554 32
  161.027 461.436 45
  163.023 825.710 81
  164.014 641.068 63
  169.013 443.072 43
  173.058 120.768 11
  175.038 213.122 20
  177.055 131.987 12
  178.997 1031.719 102
  183.045 207.446 19
  185.057 129.316 11
  187.038 327.312 31
  193.010 220.134 21
  199.035 148.247 13
  201.051 359.599 34
  203.031 171.052 16
  205.046 145.576 13
  211.038 311.619 30
  227.037 437.396 42
  229.051 267.346 25
  243.035 318.865 30
  245.050 454.090 44
  255.032 191.419 18
  273.043 131.786 12
  301.040 208.748 19
//