MassBank Record: FIO00184



 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00184
RECORD_TITLE: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (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_50eV_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$LINK: PUBCHEM 7092 CH$LINK: INCHIKEY FXFYOPQLGGEACP-UHFFFAOYSA-N
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 50 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 105.044900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pvi-2900000000-4a210ddd6989544b7fcd PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 77.037200 340.000000 115 79.052800 256.000000 87 89.037800 383.000000 130 91.053900 440.000000 149 95.049100 1003.000000 339 102.046300 260.000000 88 103.054300 1571.000000 531 104.059100 245.000000 83 105.044900 2953.000000 999 106.048000 201.000000 68 115.054400 1825.000000 617 116.058900 252.000000 85 118.041500 304.000000 103 131.049500 153.000000 52 //