ACCESSION: MSBNK-Fiocruz-FIO00088
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB035_Fisetin_pos_40eV_CB000018.txt

CH$NAME: Fisetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
CH$SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
CH$LINK: CAS 528-48-3
CH$LINK: CHEBI 42567
CH$LINK: KEGG C10041
CH$LINK: KNAPSACK C00004579
CH$LINK: NIKKAJI J1.584I
CH$LINK: PUBCHEM 12227
CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022317

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 137.023600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0960000000-ca43a054785d31625955
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  93.034200 178.000000 15
  95.049200 145.000000 12
  109.028400 290.000000 24
  111.044200 222.000000 18
  115.054500 161.000000 13
  117.070300 126.000000 10
  121.028600 2785.000000 229
  122.032800 192.000000 16
  123.044200 677.000000 56
  128.062200 258.000000 21
  129.069800 576.000000 47
  133.028600 174.000000 14
  137.023600 12140.000000 999
  138.026900 972.000000 80
  139.054300 454.000000 37
  141.070000 272.000000 22
  145.065000 201.000000 17
  147.044200 291.000000 24
  149.023500 2409.000000 198
  150.029400 298.000000 25
  155.060500 166.000000 14
  157.064900 2859.000000 235
  158.068300 324.000000 27
  160.051800 162.000000 13
  161.059900 319.000000 26
  163.038700 707.000000 58
  167.048900 392.000000 32
  168.055800 187.000000 15
  169.064100 148.000000 12
  171.044000 321.000000 26
  175.075900 383.000000 32
  177.018300 187.000000 15
  179.033400 237.000000 20
  184.051700 283.000000 23
  185.059600 4529.000000 373
  186.063000 588.000000 48
  187.039500 159.000000 13
  189.054500 370.000000 30
  191.034100 323.000000 27
  195.045300 428.000000 35
  197.059400 296.000000 24
  199.038500 124.000000 10
  201.054600 202.000000 17
  203.070300 525.000000 43
  205.049000 150.000000 12
  212.046500 436.000000 36
  213.054400 8695.000000 716
  214.057700 1031.000000 85
  216.041500 376.000000 31
  217.049000 207.000000 17
  223.038500 716.000000 59
  229.049400 307.000000 25
  230.056700 203.000000 17
  231.064600 1155.000000 95
  232.068400 144.000000 12
  241.049400 2879.000000 237
  242.053100 456.000000 38
  251.033300 127.000000 10
  258.051900 704.000000 58
  259.059100 343.000000 28
  269.044300 1322.000000 109
  270.048400 204.000000 17
  287.054800 5142.000000 423
  288.058300 811.000000 67
//