ACCESSION: MSBNK-Fiocruz-FIO00056
RECORD_TITLE: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 107.085800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0532-8900000000-c6acb00eee2158e2b0b9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  79.053700 221.000000 138
  81.069400 350.000000 218
  83.084900 1291.000000 804
  91.054100 144.000000 90
  93.069900 864.000000 538
  95.085600 1130.000000 703
  96.089600 124.000000 77
  97.101100 1571.000000 978
  98.105000 163.000000 101
  101.059700 115.000000 72
  105.070500 197.000000 123
  107.085800 1605.000000 999
  108.089600 120.000000 75
  109.101100 355.000000 221
  111.080500 607.000000 378
  115.075500 128.000000 80
  119.060600 144.000000 90
  121.101500 1327.000000 826
  122.105200 101.000000 63
  123.116700 125.000000 78
  125.096100 557.000000 347
  135.117300 120.000000 75
  139.111700 274.000000 171
  163.148200 189.000000 118
//