MassBank Record: FIO00183



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

ACCESSION: FIO00183
RECORD_TITLE: 6-Methylcoumarin; 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] CB063_6-Methylcoumarin_pos_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 105.070000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-1900000000-e36784c6e8d76daf748d PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.037100 292.000000 47 79.053300 589.000000 94 89.038400 138.000000 22 91.054100 704.000000 113 92.057900 104.000000 17 95.049100 530.000000 85 102.046300 169.000000 27 103.054300 3246.000000 520 104.058900 354.000000 57 105.070000 6241.000000 999 106.073400 655.000000 105 115.054300 3184.000000 510 116.059100 406.000000 65 117.069100 103.000000 16 118.041600 427.000000 68 131.049500 121.000000 19 161.060000 161.000000 26 //