MassBank Record: FIO00255



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

ACCESSION: FIO00255
RECORD_TITLE: delta-Tridecalactone; 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] CB089_delta-Tridecalactone_pos_10eV_CB000037.txt

CH$NAME: delta-Tridecalactone CH$COMPOUND_CLASS: Natural Product; Fatty acyl CH$FORMULA: C13H24O2 CH$EXACT_MASS: 212.17763 CH$SMILES: CCCCCCCCC(C1)OC(=O)CC1 CH$IUPAC: InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3 CH$LINK: CAS 7370-92-5 CH$LINK: CHEMSPIDER 99622 CH$LINK: PUBCHEM 110977
AC$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$FOCUSED_ION: BASE_PEAK 195.174600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004j-0910000000-56fd12c1ea81a0a81671 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 83.085100 341.000000 17 85.100800 246.000000 12 95.085400 695.000000 35 97.101100 1206.000000 61 99.080700 218.000000 11 101.059500 352.000000 18 107.085900 596.000000 30 109.101200 503.000000 25 111.117000 1484.000000 75 115.075600 1368.000000 69 121.101500 1826.000000 92 123.116800 600.000000 30 125.096300 1987.000000 100 129.091200 1150.000000 58 135.116900 1506.000000 76 137.132500 518.000000 26 139.112000 2627.000000 133 140.115100 236.000000 12 143.107000 1457.000000 74 149.132600 316.000000 16 151.148300 231.000000 12 153.127800 1457.000000 74 157.122600 1275.000000 64 171.138300 609.000000 31 177.164000 19533.000000 987 178.167400 2767.000000 140 195.174600 19779.000000 999 196.178000 2669.000000 135 213.185300 9628.000000 486 214.188800 1472.000000 74 //