ACCESSION: MSBNK-Fiocruz-FIO00144
RECORD_TITLE: 7-Hydroxyflavone; 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] CB049_7-Hydroxyflavone_pos_50eV_CB000023.txt

CH$NAME: 7-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.06299
CH$SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
CH$IUPAC: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
CH$LINK: CAS 6665-86-7
CH$LINK: KEGG C11264
CH$LINK: KNAPSACK C00020218
CH$LINK: NIKKAJI J46.306J
CH$LINK: PUBCHEM 13441
CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3022328

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$FOCUSED_ION: BASE_PEAK 129.033800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-0900000000-30213630638ddca85e37
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  81.032300 867.000000 35
  93.033700 312.000000 13
  95.013200 591.000000 24
  101.038800 388.000000 16
  103.054400 6147.000000 249
  104.057400 376.000000 15
  105.034800 2114.000000 86
  109.028600 1905.000000 77
  111.044400 646.000000 26
  115.054600 2080.000000 84
  119.013200 325.000000 13
  121.039900 1590.000000 65
  127.039500 858.000000 35
  128.062200 559.000000 23
  129.033800 24625.000000 999
  130.037200 2255.000000 91
  137.023700 16980.000000 689
  138.026900 1212.000000 49
  139.054700 851.000000 35
  141.070100 2059.000000 84
  147.044000 327.000000 13
  150.046500 452.000000 18
  151.054400 924.000000 37
  152.062200 1545.000000 63
  153.069800 1293.000000 52
  154.077100 504.000000 20
  155.034300 881.000000 36
  164.062200 1368.000000 55
  165.070000 5181.000000 210
  166.073800 737.000000 30
  169.064500 311.000000 13
  176.062100 453.000000 18
  179.050200 268.000000 11
  181.064800 533.000000 22
  211.075700 320.000000 13
  239.070300 2171.000000 88
  240.073700 376.000000 15
//