MassBank Record: FIO00054



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

ACCESSION: FIO00054
RECORD_TITLE: gamma-Dodecalactone; 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] CB027_gamma-Dodecalactone_pos_10eV_CB000014.txt

CH$NAME: gamma-Dodecalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C12H22O2 CH$EXACT_MASS: 198.16198 CH$SMILES: CCCCCCCCC(C1)OC(=O)C1 CH$IUPAC: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 CH$LINK: CAS 2305-05-7 CH$LINK: CHEMSPIDER 15940 CH$LINK: PUBCHEM 16821
AC$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$FOCUSED_ION: BASE_PEAK 163.147800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-0900000000-3e3f211faf7df77e4fd8 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 83.085100 2136.000000 35 85.100900 665.000000 11 95.085300 1249.000000 21 97.101000 4741.000000 78 101.059500 900.000000 15 107.085200 2925.000000 48 109.101000 1608.000000 27 111.080200 3623.000000 60 115.075100 3102.000000 51 121.100900 2982.000000 49 123.116500 2716.000000 45 125.095900 6482.000000 107 129.090700 2807.000000 46 135.116500 1510.000000 25 137.132500 878.000000 14 139.111500 3965.000000 65 143.106200 2892.000000 48 157.122000 1440.000000 24 163.147800 60521.000000 999 164.151200 6979.000000 115 181.158300 50865.000000 840 182.161600 6275.000000 104 199.168700 14071.000000 232 200.172200 1554.000000 26 //