MassBank Record: FIO00036



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

ACCESSION: FIO00036
RECORD_TITLE: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 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] CB013_Coumarin_pos_40eV_CB000008.txt

CH$NAME: Coumarin CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid CH$FORMULA: C9H6O2 CH$EXACT_MASS: 146.03678 CH$SMILES: O=C(C=1)Oc(c2)c(ccc2)C1 CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H CH$LINK: CAS 91-64-5 CH$LINK: CHEBI 28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B CH$LINK: PUBCHEM 8144
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 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 91.054100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9300000000-3f95abb339f5c1aea790 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 77.037300 170.000000 30 91.054100 5755.000000 999 92.057300 631.000000 110 95.048900 230.000000 40 101.038500 134.000000 23 102.046100 200.000000 35 103.054400 829.000000 144 105.044800 1215.000000 211 129.044800 401.000000 70 147.044200 209.000000 36 //