MassBank Record: FIO00149



 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00149
RECORD_TITLE: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_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
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_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 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 //