MassBank Record: FIO00038



 delta-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: FIO00038
RECORD_TITLE: delta-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] CB015_delta-Decalactone_pos_10eV_CB000009.txt

CH$NAME: delta-Decalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C10H18O2 CH$EXACT_MASS: 170.13068 CH$SMILES: CCCCCC(C1)OC(=O)CC1 CH$IUPAC: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 CH$LINK: CAS 705-86-2 CH$LINK: CHEMSPIDER 12282 CH$LINK: PUBCHEM 12810
AC$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$FOCUSED_ION: BASE_PEAK 153.127600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0900000000-3c39b7a149b7ba8485e4 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 83.085400 428.000000 11 93.069700 549.000000 15 95.085800 1365.000000 36 97.064900 2217.000000 59 101.059400 550.000000 15 107.085900 1395.000000 37 109.101300 1336.000000 35 111.117000 3815.000000 101 115.075400 1210.000000 32 125.132600 862.000000 23 129.091100 642.000000 17 135.117000 18941.000000 503 136.120400 2066.000000 55 153.127600 37638.000000 999 154.131100 4092.000000 109 171.138200 10326.000000 274 172.094600 2391.000000 63 //