ACCESSION: MSBNK-IPB_Halle-PB000202
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: 161
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufr-0961000000-fb42c6414c6952f1e4b0
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  55.017 115.258 10
  68.997 355.712 34
  81.034 133.255 12
  93.034 279.499 26
  95.052 311.033 30
  105.045 169.875 15
  107.056 162.207 15
  109.028 800.470 79
  110.035 114.867 10
  111.009 1353.678 134
  115.054 163.302 15
  117.066 288.498 27
  121.028 1878.717 186
  123.043 631.299 62
  127.042 393.427 38
  129.066 106.182 9
  131.047 273.944 26
  133.045 256.416 24
  135.044 458.842 44
  137.024 6027.387 601
  138.029 155.712 14
  139.048 119.405 10
  143.050 106.495 9
  145.061 672.692 66
  149.026 708.059 69
  151.042 101.565 9
  153.018 9139.280 912
  154.023 202.973 19
  155.050 1052.426 104
  157.066 168.153 15
  159.045 242.332 23
  161.060 649.139 63
  163.043 1215.180 120
  165.020 3715.962 370
  166.028 555.790 54
  173.058 1428.013 141
  177.041 419.562 40
  179.037 378.404 36
  183.042 1637.715 162
  184.052 130.829 12
  185.062 95.383 8
  187.042 833.333 82
  191.051 445.462 43
  195.033 362.363 35
  200.048 117.762 10
  201.056 3853.678 384
  202.059 155.164 14
  203.038 116.588 10
  205.047 410.407 40
  207.033 214.789 20
  211.042 441.862 43
  213.057 216.041 20
  215.038 208.842 19
  217.051 130.282 12
  219.056 777.699 76
  228.043 791.862 78
  229.050 10000.000 999
  230.054 419.092 40
  232.038 238.889 22
  233.046 154.695 14
  239.035 645.618 63
  245.046 270.579 26
  246.055 200.861 19
  247.063 1023.474 101
  257.050 4154.147 414
  258.055 263.302 25
  274.049 1035.211 102
  275.056 176.682 16
  285.038 1323.161 131
  286.043 124.804 11
  303.050 6905.321 689
  304.054 323.787 31
//