ACCESSION: MSBNK-Fiocruz-FIO00089
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$SPLASH: splash10-000i-0920000000-76dea0f1763f3705a124
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  105.033800 293.000000 26
  109.028500 512.000000 45
  111.044400 257.000000 23
  115.054700 486.000000 43
  121.028700 2811.000000 246
  123.044400 609.000000 53
  127.040000 364.000000 32
  128.062400 1798.000000 157
  129.069800 1148.000000 101
  131.049100 332.000000 29
  137.023600 11409.000000 999
  138.027000 795.000000 70
  139.054300 2670.000000 234
  140.058100 263.000000 23
  141.069700 302.000000 26
  145.064600 284.000000 25
  147.044300 361.000000 32
  149.023600 900.000000 79
  155.060400 783.000000 69
  157.064900 4761.000000 417
  158.068300 593.000000 52
  160.052000 280.000000 25
  163.038900 764.000000 67
  167.049000 568.000000 50
  168.056500 457.000000 40
  171.044000 248.000000 22
  184.052000 981.000000 86
  185.059400 2896.000000 254
  186.063400 444.000000 39
  187.039000 449.000000 39
  195.045100 813.000000 71
  212.046200 511.000000 45
  213.054300 5153.000000 451
  214.057700 720.000000 63
  216.041700 300.000000 26
  223.038700 526.000000 46
  229.049500 468.000000 41
  231.064600 218.000000 19
  241.049200 775.000000 68
  269.044200 577.000000 51
  287.054700 291.000000 25
//