ACCESSION: MSBNK-IPB_Halle-PB000167
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 141
COMMENT: CONFIDENCE confident structure

CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonol
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280863
CH$LINK: COMPTOX DTXSID7020768

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$SPLASH: splash10-0v4i-2900000000-3974877b8590facbb784
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  53.036 173.989 16
  55.015 297.452 28
  57.067 127.768 11
  65.037 834.446 82
  67.017 723.638 71
  68.996 3909.490 389
  70.062 116.257 10
  77.037 1014.060 100
  78.045 89.367 7
  79.054 868.102 85
  81.033 493.937 48
  83.013 180.756 17
  89.036 107.733 9
  91.052 495.079 48
  93.034 834.974 82
  94.041 96.837 8
  95.047 331.019 32
  97.028 383.304 37
  103.053 232.162 22
  105.039 1017.575 100
  106.043 154.569 14
  107.049 1532.513 152
  108.023 384.886 37
  109.027 645.694 63
  111.043 786.028 77
  115.053 1760.984 175
  116.058 133.831 12
  117.065 319.508 30
  119.051 910.369 90
  121.030 7381.371 737
  122.034 222.056 21
  123.042 165.554 15
  125.023 183.216 17
  127.049 717.223 70
  128.060 2321.617 231
  129.064 988.577 97
  131.049 655.097 64
  132.053 101.230 9
  133.029 212.127 20
  134.032 106.063 9
  135.046 212.478 20
  136.014 320.650 31
  137.022 1252.197 124
  139.054 787.170 77
  140.059 87.680 7
  141.069 273.023 26
  143.049 425.308 41
  144.055 105.097 9
  145.061 766.344 75
  147.044 905.097 89
  151.042 120.387 11
  153.018 10000.000 999
  154.022 317.838 30
  155.059 676.626 66
  156.060 107.645 9
  157.066 2118.629 210
  158.066 118.893 10
  160.053 170.475 16
  161.055 387.610 37
  163.041 221.441 21
  165.020 592.794 58
  166.030 93.937 8
  167.051 203.954 19
  168.059 244.376 23
  171.047 675.220 66
  183.041 150.439 14
  184.055 407.206 39
  185.063 445.870 43
  187.041 135.149 12
  188.051 93.409 8
  195.050 132.601 12
  197.058 87.654 7
  201.058 155.185 14
  203.037 105.185 9
  212.053 95.782 8
  213.059 1355.888 134
  216.044 252.636 24
  229.052 1097.540 108
  230.056 92.091 8
  241.052 179.613 16
  257.053 177.065 16
  258.048 185.149 17
  269.043 128.910 11
  285.041 122.320 11
//