ACCESSION: MSBNK-Fiocruz-FIO00148
RECORD_TITLE: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_40eV_000015.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 237.055600
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0970000000-2959ff149796d803a098
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  91.019200 1080.000000 167
  101.040300 161.000000 25
  104.027100 103.000000 16
  115.055700 143.000000 22
  117.034600 397.000000 61
  132.021300 1174.000000 181
  135.008300 1117.000000 173
  139.054800 291.000000 45
  143.049800 1147.000000 177
  144.053300 131.000000 20
  145.029200 135.000000 21
  152.063100 301.000000 47
  153.018900 372.000000 57
  155.049800 114.000000 18
  160.016000 194.000000 30
  165.070600 1416.000000 219
  166.073900 206.000000 32
  167.049600 1443.000000 223
  168.053400 133.000000 21
  169.029100 208.000000 32
  171.081100 124.000000 19
  180.057800 2033.000000 314
  181.065000 999.000000 154
  182.069200 109.000000 17
  193.065600 2323.000000 359
  194.068900 347.000000 54
  195.044700 282.000000 44
  208.052800 4263.000000 659
  209.059200 1314.000000 203
  210.063200 198.000000 31
  236.047000 211.000000 33
  237.055600 6465.000000 999
  238.059300 998.000000 154
  239.061600 115.000000 18
//