MassBank Record: FIO00507



 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00507
RECORD_TITLE: 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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 149.059700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-4aa1a496f0327462d05e PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 107.049100 1946.000000 137 108.053100 154.000000 11 121.064700 1496.000000 105 132.102000 312.000000 22 149.059700 14208.000000 999 150.112500 3348.000000 235 151.116500 229.000000 16 //