MassBank Record: FIO00055



 gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00055
RECORD_TITLE: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 163.148100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03ka-3900000000-866d2e766f25ce0139e0 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 69.070600 180.000000 26 79.053700 159.000000 23 81.069200 456.000000 65 83.085200 2624.000000 373 84.088700 296.000000 42 85.100600 318.000000 45 93.070000 1503.000000 213 94.073600 150.000000 21 95.085400 1849.000000 263 96.088900 179.000000 25 97.101000 6422.000000 912 98.104700 529.000000 75 99.080100 323.000000 46 101.059400 488.000000 69 107.085600 4589.000000 652 108.088500 336.000000 48 109.101200 1217.000000 173 111.080500 2455.000000 349 112.083700 182.000000 26 113.096600 185.000000 26 115.075600 666.000000 95 121.101300 5155.000000 732 122.104500 525.000000 75 123.116500 1020.000000 145 125.096200 3221.000000 457 126.099700 247.000000 35 127.112200 179.000000 25 129.091100 222.000000 32 135.116600 1274.000000 181 136.119700 104.000000 15 137.132700 479.000000 68 139.111700 2024.000000 287 140.115400 223.000000 32 141.127500 105.000000 15 143.107100 147.000000 21 157.158900 255.000000 36 163.148100 7034.000000 999 164.151600 907.000000 129 181.158800 1277.000000 181 182.162100 161.000000 23 //