ACCESSION: MSBNK-Fiocruz-FIO00041
RECORD_TITLE: gamma-Decalactone; 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] CB016_gamma-Decalactone_pos_20eV_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 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$FOCUSED_ION: BASE_PEAK 135.116800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052s-4900000000-0e9fb29ea39a5db8b46d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.069800 394.000000 60
  79.053600 146.000000 22
  81.069000 202.000000 31
  83.084800 1328.000000 201
  84.088800 122.000000 18
  87.080600 126.000000 19
  91.054200 131.000000 20
  93.070000 2506.000000 379
  94.072900 246.000000 37
  95.085500 1551.000000 234
  96.089700 166.000000 25
  97.064600 3060.000000 462
  98.067700 137.000000 21
  99.080400 151.000000 23
  101.059800 413.000000 62
  107.085500 3833.000000 579
  108.088300 238.000000 36
  109.101100 2509.000000 379
  110.104800 282.000000 43
  111.116600 1900.000000 287
  112.120100 207.000000 31
  113.096300 161.000000 24
  115.075700 416.000000 63
  129.127500 369.000000 56
  135.116800 6612.000000 999
  136.120100 644.000000 97
  153.127400 1882.000000 284
  154.130700 225.000000 34
  172.093200 220.000000 33
//