MassBank Record: FIO00181



 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00181
RECORD_TITLE: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB063_6-Methylcoumarin_pos_20eV_CB000027.txt

CH$NAME: 6-Methylcoumarin CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid CH$FORMULA: C10H8O2 CH$EXACT_MASS: 160.05243 CH$SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1 CH$IUPAC: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 CH$LINK: CAS 92-48-8 CH$LINK: CHEMSPIDER 6825 CH$LINK: PUBCHEM 7092
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 161.059900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-056c89ae0fa708b65bf8 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 91.054100 1187.000000 22 105.070000 19962.000000 362 106.073400 1744.000000 32 115.054200 9566.000000 173 116.059200 1043.000000 19 117.070000 13299.000000 241 118.073300 1373.000000 25 133.065000 2444.000000 44 161.059900 55092.000000 999 162.063200 6683.000000 121 //