MassBank Record: FIO00041

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

ACCESSION: FIO00041
RECORD_TITLE: gamma-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] CB016_gamma-Decalactone_pos_20eV_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$LINK: PUBCHEM 12813 CH$LINK: INCHIKEY IFYYFLINQYPWGJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022109
AC$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$FOCUSED_ION: BASE_PEAK 135.116800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052s-4900000000-0e9fb29ea39a5db8b46d PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 69.069800 394.000000 60 79.053600 146.000000 22 81.069000 202.000000 31 83.084800 1328.000000 201 84.088800 122.000000 18 87.080600 126.000000 19 91.054200 131.000000 20 93.070000 2506.000000 379 94.072900 246.000000 37 95.085500 1551.000000 234 96.089700 166.000000 25 97.064600 3060.000000 462 98.067700 137.000000 21 99.080400 151.000000 23 101.059800 413.000000 62 107.085500 3833.000000 579 108.088300 238.000000 36 109.101100 2509.000000 379 110.104800 282.000000 43 111.116600 1900.000000 287 112.120100 207.000000 31 113.096300 161.000000 24 115.075700 416.000000 63 129.127500 369.000000 56 135.116800 6612.000000 999 136.120100 644.000000 97 153.127400 1882.000000 284 154.130700 225.000000 34 172.093200 220.000000 33 //