MassBank Record: FIO00049



 Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00049
RECORD_TITLE: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 167.143000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-092a-4900000000-9ecbc817bebd6b19e66d PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 79.053100 231.000000 86 81.069500 679.000000 252 91.054500 629.000000 233 93.069900 1551.000000 575 94.073500 122.000000 45 95.049000 545.000000 202 97.064900 2611.000000 968 98.068300 225.000000 83 105.044900 572.000000 212 107.085600 937.000000 347 108.089900 103.000000 38 109.064900 1234.000000 457 110.072600 1203.000000 446 111.080400 2532.000000 938 112.083700 168.000000 62 119.060700 154.000000 57 123.080500 703.000000 260 125.096200 2488.000000 922 126.099700 237.000000 88 127.075600 182.000000 67 137.095900 257.000000 95 139.112000 389.000000 144 167.143000 2696.000000 999 168.146400 339.000000 126 //