ACCESSION: MSBNK-Fiocruz-FIO00040
RECORD_TITLE: gamma-Decalactone; 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] CB016_gamma-Decalactone_pos_10eV_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$LINK: PUBCHEM CID:12813
CH$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 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$FOCUSED_ION: BASE_PEAK 153.127500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udr-0900000000-d70fbbe72766763b45e2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  83.085000 598.000000 11
  93.069900 976.000000 19
  95.085600 1980.000000 38
  97.064700 3477.000000 66
  101.059800 946.000000 18
  107.085500 2179.000000 42
  109.101100 2002.000000 38
  111.116900 5989.000000 114
  112.120300 541.000000 10
  115.075400 2017.000000 39
  125.132800 1070.000000 20
  129.090900 661.000000 13
  135.116800 31262.000000 597
  136.120200 3356.000000 64
  153.127500 52300.000000 999
  154.130900 6138.000000 117
  171.137900 10264.000000 196
  172.094500 2849.000000 54
//