ACCESSION: MSBNK-Fiocruz-FIO00039
RECORD_TITLE: delta-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] CB015_delta-Decalactone_pos_20eV_CB000009.txt

CH$NAME: delta-Decalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₀H₁₈O₂
CH$EXACT_MASS: 170.13068
CH$SMILES: CCCCCC(C1)OC(=O)CC1
CH$IUPAC: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
CH$LINK: CAS 705-86-2
CH$LINK: CHEMSPIDER 12282
CH$LINK: PUBCHEM CID:12810
CH$LINK: INCHIKEY GHBSPIPJMLAMEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0044496

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$FOCUSED_ION: BASE_PEAK 135.117300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052s-3900000000-42c0e919e06f752d329b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.069000 167.000000 34
  81.069400 226.000000 47
  83.085200 869.000000 179
  93.070000 1587.000000 327
  94.073900 116.000000 24
  95.085700 1016.000000 210
  97.064800 2197.000000 453
  98.068400 142.000000 29
  99.080900 140.000000 29
  101.060000 226.000000 47
  107.085900 2790.000000 575
  108.089700 285.000000 59
  109.101700 1775.000000 366
  110.105200 200.000000 41
  111.117100 1551.000000 320
  112.120400 111.000000 23
  115.075200 231.000000 48
  129.128000 256.000000 53
  135.117300 4844.000000 999
  136.120800 528.000000 109
  153.128000 1450.000000 299
  154.131700 168.000000 35
  172.095300 186.000000 38
//