MassBank Record: FIO00052



 delta-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: FIO00052
RECORD_TITLE: delta-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] CB026_delta-Dodecalactone_pos_10eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 163.147900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-0900000000-4a1c0c068526fdf84a51 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 81.069500 198.000000 11 83.085000 571.000000 33 85.101000 229.000000 13 95.085300 403.000000 23 97.101100 1657.000000 94 99.080600 209.000000 12 101.059700 258.000000 15 107.085200 848.000000 48 109.100800 526.000000 30 111.080600 1224.000000 70 115.075100 860.000000 49 121.100900 815.000000 46 123.116800 744.000000 42 125.096000 1979.000000 113 129.090700 837.000000 48 135.116500 419.000000 24 137.132500 234.000000 13 139.111700 1253.000000 71 143.106500 969.000000 55 157.122000 475.000000 27 163.147900 17520.000000 999 164.151200 2010.000000 115 181.158200 16706.000000 953 182.161800 2093.000000 119 183.164700 198.000000 11 199.168700 8772.000000 500 200.172200 1206.000000 69 //