ACCESSION: MSBNK-Fiocruz-FIO00054
RECORD_TITLE: gamma-Dodecalactone; 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] CB027_gamma-Dodecalactone_pos_10eV_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 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_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$FOCUSED_ION: BASE_PEAK 163.147800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-0900000000-3e3f211faf7df77e4fd8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  83.085100 2136.000000 35
  85.100900 665.000000 11
  95.085300 1249.000000 21
  97.101000 4741.000000 78
  101.059500 900.000000 15
  107.085200 2925.000000 48
  109.101000 1608.000000 27
  111.080200 3623.000000 60
  115.075100 3102.000000 51
  121.100900 2982.000000 49
  123.116500 2716.000000 45
  125.095900 6482.000000 107
  129.090700 2807.000000 46
  135.116500 1510.000000 25
  137.132500 878.000000 14
  139.111500 3965.000000 65
  143.106200 2892.000000 48
  157.122000 1440.000000 24
  163.147800 60521.000000 999
  164.151200 6979.000000 115
  181.158300 50865.000000 840
  182.161600 6275.000000 104
  199.168700 14071.000000 232
  200.172200 1554.000000 26
//