MassBank Record: FIO00053



 delta-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: FIO00053
RECORD_TITLE: delta-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] CB026_delta-Dodecalactone_pos_20eV_CB000013.txt

CH$NAME: delta-Dodecalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C12H22O2 CH$EXACT_MASS: 198.16198 CH$SMILES: CCCCCCCC(C1)OC(=O)CC1 CH$IUPAC: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 CH$LINK: CAS 713-95-1 CH$LINK: CHEMSPIDER 12314 CH$LINK: PUBCHEM 12844
AC$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$FOCUSED_ION: BASE_PEAK 163.148300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03ka-3900000000-85aa811e6aabe9eb2fab PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 81.069600 270.000000 84 83.084800 949.000000 296 84.089800 144.000000 45 85.101500 185.000000 58 93.069900 753.000000 235 95.085600 1174.000000 366 96.089300 142.000000 44 97.101200 2929.000000 914 98.103900 232.000000 72 99.080200 115.000000 36 101.060100 245.000000 76 107.085400 1889.000000 589 108.089500 183.000000 57 109.101100 537.000000 168 111.080600 958.000000 299 112.084000 120.000000 37 113.096900 118.000000 37 115.075300 235.000000 73 121.101300 2312.000000 721 122.104500 318.000000 99 123.117000 510.000000 159 125.096200 1479.000000 461 126.100100 122.000000 38 129.091400 178.000000 56 135.116700 673.000000 210 137.132700 237.000000 74 139.111600 873.000000 272 157.158700 130.000000 41 163.148300 3202.000000 999 164.151600 506.000000 158 181.159400 619.000000 193 182.162200 110.000000 34 //