ACCESSION: MSBNK-IPB_Halle-PB000221
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zi0-1910000000-86be3c6959d182874340
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  53.036 221.580 21
  55.016 618.382 60
  65.037 538.565 52
  67.017 691.078 68
  67.055 394.518 38
  68.996 3052.943 304
  77.038 517.065 50
  79.053 149.557 13
  81.034 1064.096 105
  83.014 122.319 11
  89.037 117.764 10
  91.051 368.852 35
  93.032 358.103 34
  95.049 612.470 60
  97.028 305.294 29
  103.053 415.614 40
  105.042 957.807 94
  107.048 480.382 47
  108.021 260.414 25
  109.028 1324.778 131
  110.035 194.571 18
  111.013 745.499 73
  113.036 140.150 13
  115.053 1736.092 172
  116.060 182.881 17
  117.067 1443.160 143
  119.045 235.421 22
  121.029 2567.858 255
  122.034 155.603 14
  123.043 949.610 93
  124.020 127.627 11
  125.023 150.766 14
  126.040 269.686 25
  127.049 2195.646 218
  128.060 614.485 60
  129.060 236.092 22
  131.047 1252.083 124
  133.025 234.883 22
  135.042 553.615 54
  136.017 255.845 24
  137.025 5318.463 530
  138.030 154.260 14
  139.051 325.585 31
  141.036 130.073 12
  143.050 198.065 18
  144.056 194.034 18
  145.062 2058.586 204
  147.042 233.271 22
  149.029 413.061 40
  150.031 116.111 10
  151.039 109.567 9
  153.018 10000.000 999
  154.025 285.004 27
  155.051 5959.419 594
  156.055 260.414 25
  157.063 170.250 16
  159.044 500.806 49
  160.054 207.471 19
  161.053 739.586 72
  163.043 694.975 68
  165.021 674.953 66
  166.028 151.572 14
  171.046 200.484 19
  172.053 110.750 10
  173.061 1874.496 186
  176.049 119.887 10
  177.036 365.359 35
  179.037 562.886 55
  183.047 1699.812 168
  184.055 474.335 46
  187.044 1112.738 110
  191.049 169.712 15
  200.049 481.188 47
  201.058 1811.341 180
  203.037 511.825 50
  211.043 714.055 70
  217.053 247.648 23
  219.044 179.656 16
  227.036 143.375 13
  228.045 735.152 72
  229.053 3732.867 372
  230.056 176.969 16
  232.040 155.335 14
  239.036 333.378 32
  245.049 416.823 40
  257.053 488.847 47
  285.041 267.670 25
//