MassBank Record: FIO00039



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

ACCESSION: FIO00039
RECORD_TITLE: delta-Decalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (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_20eV_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$LINK: PUBCHEM 12810 CH$LINK: INCHIKEY GHBSPIPJMLAMEP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0044496
AC$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$FOCUSED_ION: BASE_PEAK 135.117300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052s-3900000000-42c0e919e06f752d329b PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 69.069000 167.000000 34 81.069400 226.000000 47 83.085200 869.000000 179 93.070000 1587.000000 327 94.073900 116.000000 24 95.085700 1016.000000 210 97.064800 2197.000000 453 98.068400 142.000000 29 99.080900 140.000000 29 101.060000 226.000000 47 107.085900 2790.000000 575 108.089700 285.000000 59 109.101700 1775.000000 366 110.105200 200.000000 41 111.117100 1551.000000 320 112.120400 111.000000 23 115.075200 231.000000 48 129.128000 256.000000 53 135.117300 4844.000000 999 136.120800 528.000000 109 153.128000 1450.000000 299 154.131700 168.000000 35 172.095300 186.000000 38 //

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