ACCESSION: MSBNK-Fiocruz-FIO00055
RECORD_TITLE: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB027_gamma-Dodecalactone_pos_20eV_CB000014.txt

CH$NAME: gamma-Dodecalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₂H₂₂O₂
CH$EXACT_MASS: 198.16198
CH$SMILES: CCCCCCCCC(C1)OC(=O)C1
CH$IUPAC: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
CH$LINK: CAS 2305-05-7
CH$LINK: CHEMSPIDER 15940
CH$LINK: PUBCHEM CID:16821
CH$LINK: INCHIKEY WGPCZPLRVAWXPW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7047190

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.148100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03ka-3900000000-866d2e766f25ce0139e0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.070600 180.000000 26
  79.053700 159.000000 23
  81.069200 456.000000 65
  83.085200 2624.000000 373
  84.088700 296.000000 42
  85.100600 318.000000 45
  93.070000 1503.000000 213
  94.073600 150.000000 21
  95.085400 1849.000000 263
  96.088900 179.000000 25
  97.101000 6422.000000 912
  98.104700 529.000000 75
  99.080100 323.000000 46
  101.059400 488.000000 69
  107.085600 4589.000000 652
  108.088500 336.000000 48
  109.101200 1217.000000 173
  111.080500 2455.000000 349
  112.083700 182.000000 26
  113.096600 185.000000 26
  115.075600 666.000000 95
  121.101300 5155.000000 732
  122.104500 525.000000 75
  123.116500 1020.000000 145
  125.096200 3221.000000 457
  126.099700 247.000000 35
  127.112200 179.000000 25
  129.091100 222.000000 32
  135.116600 1274.000000 181
  136.119700 104.000000 15
  137.132700 479.000000 68
  139.111700 2024.000000 287
  140.115400 223.000000 32
  141.127500 105.000000 15
  143.107100 147.000000 21
  157.158900 255.000000 36
  163.148100 7034.000000 999
  164.151600 907.000000 129
  181.158800 1277.000000 181
  182.162100 161.000000 23
//