MassBank Record: FIO00047



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

ACCESSION: FIO00047
RECORD_TITLE: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CB022_Dihydrojasmone_pos_10eV_CB000012.txt

CH$NAME: Dihydrojasmone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C11H18O CH$EXACT_MASS: 166.13577 CH$SMILES: CCCCCC(=C(C)1)C(=O)CC1 CH$IUPAC: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 CH$LINK: CAS 1128-08-1 CH$LINK: CHEMSPIDER 56166 CH$LINK: PUBCHEM 62378
AC$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$FOCUSED_ION: BASE_PEAK 167.143300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-7b2779bb29dca9d02c67 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 167.143300 211523.000000 999 168.146600 23130.000000 109 //