ACCESSION: MSBNK-Fiocruz-FIO00149
RECORD_TITLE: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV_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 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$FOCUSED_ION: BASE_PEAK 91.019700
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00l6-1910000000-34483f5b31511285fe16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  89.003800 111.000000 87
  91.019700 1277.000000 999
  101.040300 360.000000 282
  104.027200 264.000000 207
  115.055500 215.000000 168
  117.034800 548.000000 429
  125.040000 152.000000 119
  132.021800 1120.000000 876
  135.008700 557.000000 436
  139.055200 436.000000 341
  141.034500 153.000000 120
  143.050600 1012.000000 792
  145.030000 144.000000 113
  152.063000 233.000000 182
  153.020300 169.000000 132
  155.050600 152.000000 119
  165.071300 679.000000 531
  166.074500 100.000000 78
  167.050600 943.000000 738
  168.054100 175.000000 137
  169.030000 114.000000 89
  180.058200 1273.000000 996
  181.063300 300.000000 235
  191.051400 163.000000 128
  193.065900 594.000000 465
  195.045800 117.000000 92
  208.053200 1197.000000 936
  209.058800 259.000000 203
  237.055700 535.000000 419
//