MassBank Record: FIO00031



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

ACCESSION: FIO00031
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 143.050100 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fr6-0920000000-19bbcaf4a2423b2cb49d PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 89.003500 176.000000 35 101.040100 418.000000 84 107.014300 928.000000 186 115.055100 359.000000 72 119.050200 2186.000000 439 120.053400 193.000000 39 139.055100 266.000000 53 143.050100 4979.000000 999 144.053800 522.000000 105 145.029300 2357.000000 473 146.033000 204.000000 41 151.003700 463.000000 93 153.071300 159.000000 32 155.050000 315.000000 63 157.066000 145.000000 29 165.070600 361.000000 72 167.050100 606.000000 122 168.054100 108.000000 22 169.065800 110.000000 22 180.057700 242.000000 49 181.065600 485.000000 97 183.045000 186.000000 37 185.060800 401.000000 80 187.039400 100.000000 20 197.061300 138.000000 28 208.053400 187.000000 38 209.060800 958.000000 192 210.064200 125.000000 25 211.040800 308.000000 62 225.055700 128.000000 26 253.051000 3109.000000 624 254.054300 502.000000 101 //