ACCESSION: MSBNK-Fiocruz-FIO00142
RECORD_TITLE: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 239.070300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0190000000-3b9f41094537323c1276
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.054400 2677.000000 13
  129.033800 12989.000000 63
  137.023700 27858.000000 135
  155.034200 3973.000000 19
  211.075200 2133.000000 10
  239.070300 205812.000000 999
  240.073600 28366.000000 138
  241.076200 2839.000000 14
//