MassBank Record: FIO00030



 Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00030
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.05)
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] CB007_Chrysin_neg_30eV_000007.txt

CH$NAME: Chrysin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.05791 CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J CH$LINK: PUBCHEM 12214
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 253.050600 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0290000000-10a8a1236031b97efe7a PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 107.014100 972.000000 35 119.050300 747.000000 27 143.050100 2766.000000 99 144.053300 314.000000 11 145.029200 1362.000000 49 151.003400 654.000000 23 165.071000 558.000000 20 167.049800 513.000000 18 180.058200 368.000000 13 181.065600 778.000000 28 185.060900 1058.000000 38 187.039500 307.000000 11 197.060000 295.000000 11 209.060600 2673.000000 95 210.064200 377.000000 13 211.040100 729.000000 26 225.055600 365.000000 13 253.050600 27964.000000 999 254.053900 4553.000000 163 255.056200 626.000000 22 //