MassBank Record: FIO00027

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

ACCESSION: FIO00027
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (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] CB007_Chrysin_pos_50eV_CB000007.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$LINK: PUBCHEM 12214 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 153.018000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0900000000-e0021aa944343b0991d3 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 91.053900 290.000000 17 95.048900 323.000000 19 97.028400 330.000000 19 103.054000 4620.000000 273 104.057100 362.000000 21 105.033800 2294.000000 136 106.064700 255.000000 15 111.007700 488.000000 29 115.054000 1645.000000 97 116.058900 230.000000 14 117.069500 568.000000 34 118.064800 1018.000000 60 119.072700 7466.000000 441 120.076200 665.000000 39 125.022900 446.000000 26 127.053900 338.000000 20 128.061400 344.000000 20 129.033300 5773.000000 341 130.036800 475.000000 28 134.096100 6733.000000 398 135.099600 642.000000 38 139.054000 2207.000000 130 140.057600 288.000000 17 141.069600 451.000000 27 147.043700 1190.000000 70 151.053800 492.000000 29 152.061800 5587.000000 330 153.018000 16907.000000 999 154.021300 1127.000000 67 155.059800 469.000000 28 163.053900 231.000000 14 165.069500 523.000000 31 167.048900 233.000000 14 169.064500 378.000000 22 171.028700 443.000000 26 177.069500 406.000000 24 178.077000 573.000000 34 179.060300 312.000000 18 180.080400 1873.000000 111 181.064500 1131.000000 67 182.095700 355.000000 21 191.084900 510.000000 30 193.088100 2112.000000 125 194.095400 1589.000000 94 195.094000 350.000000 21 206.096300 285.000000 17 207.103400 296.000000 17 208.111600 2121.000000 125 209.059400 446.000000 26 213.054200 255.000000 15 237.054200 277.000000 16 255.064900 2782.000000 164 256.068100 427.000000 25 //