MassBank Record: FIO00182



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

ACCESSION: FIO00182
RECORD_TITLE: 6-Methylcoumarin; 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] CB063_6-Methylcoumarin_pos_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 105.069900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 79.052900 389.000000 18 91.054200 1412.000000 64 95.049000 337.000000 15 103.054100 2559.000000 116 104.058000 255.000000 12 105.069900 22000.000000 999 106.073300 2153.000000 98 115.054300 7388.000000 335 116.059600 1046.000000 47 117.069700 2182.000000 99 118.041100 259.000000 12 133.064900 500.000000 23 161.059600 3877.000000 176 162.062900 379.000000 17 //