MassBank Record: FIO00148



 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00148
RECORD_TITLE: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //