MassBank Record: FIO00056



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

ACCESSION: FIO00056
RECORD_TITLE: gamma-Dodecalactone; 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] CB027_gamma-Dodecalactone_pos_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 107.085800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0532-8900000000-c6acb00eee2158e2b0b9 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 79.053700 221.000000 138 81.069400 350.000000 218 83.084900 1291.000000 804 91.054100 144.000000 90 93.069900 864.000000 538 95.085600 1130.000000 703 96.089600 124.000000 77 97.101100 1571.000000 978 98.105000 163.000000 101 101.059700 115.000000 72 105.070500 197.000000 123 107.085800 1605.000000 999 108.089600 120.000000 75 109.101100 355.000000 221 111.080500 607.000000 378 115.075500 128.000000 80 119.060600 144.000000 90 121.101500 1327.000000 826 122.105200 101.000000 63 123.116700 125.000000 78 125.096100 557.000000 347 135.117300 120.000000 75 139.111700 274.000000 171 163.148200 189.000000 118 //