MassBank Record: FIO00035



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

ACCESSION: FIO00035
RECORD_TITLE: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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 91.054200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f6x-8900000000-6e9532ad6b20b76b3d4b PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 77.037700 190.000000 17 91.054200 11503.000000 999 92.057700 1346.000000 117 95.049200 415.000000 36 102.046200 231.000000 20 103.054300 7453.000000 647 104.057300 645.000000 56 105.044800 1630.000000 142 119.049000 191.000000 17 129.045100 260.000000 23 147.044300 4222.000000 367 148.047600 423.000000 37 //