MassBank Record: FIO00508



 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00508
RECORD_TITLE: 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB236_3
COMMENT: 4-Dihydrocoumarin_pos_20eV_CB000080.txt

CH$NAME: 3,4-Dihydrocoumarin CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid CH$FORMULA: C9H8O2 CH$EXACT_MASS: 148.05243 CH$SMILES: O=C(C1)Oc(c2)c(ccc2)C1 CH$IUPAC: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 CH$LINK: CAS 119-84-6 CH$LINK: CHEBI 16151 CH$LINK: KEGG C02274 CH$LINK: NIKKAJI J36.832F CH$LINK: PUBCHEM 5334 CH$LINK: INCHIKEY VMUXSMXIQBNMGZ-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 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 107.049100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-bacf3cdab2c00f9d3a52 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 103.053300 280.000000 74 107.049100 3776.000000 999 108.052400 313.000000 83 121.064700 1567.000000 415 122.068400 225.000000 60 132.101700 385.000000 102 149.059800 1800.000000 476 150.112900 379.000000 100 //