MassBank Record: FIO00040



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

ACCESSION: FIO00040
RECORD_TITLE: gamma-Decalactone; 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] CB016_gamma-Decalactone_pos_10eV_CB000010.txt

CH$NAME: gamma-Decalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C10H18O2 CH$EXACT_MASS: 170.13068 CH$SMILES: CCCCCCC(C1)OC(=O)C1 CH$IUPAC: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 CH$LINK: CAS 706-14-9 CH$LINK: CHEMSPIDER 12285 CH$LINK: PUBCHEM 12813
AC$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$FOCUSED_ION: BASE_PEAK 153.127500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udr-0900000000-d70fbbe72766763b45e2 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 83.085000 598.000000 11 93.069900 976.000000 19 95.085600 1980.000000 38 97.064700 3477.000000 66 101.059800 946.000000 18 107.085500 2179.000000 42 109.101100 2002.000000 38 111.116900 5989.000000 114 112.120300 541.000000 10 115.075400 2017.000000 39 125.132800 1070.000000 20 129.090900 661.000000 13 135.116800 31262.000000 597 136.120200 3356.000000 64 153.127500 52300.000000 999 154.130900 6138.000000 117 171.137900 10264.000000 196 172.094500 2849.000000 54 //