ACCESSION: MSBNK-Fiocruz-FIO00038
RECORD_TITLE: delta-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] CB015_delta-Decalactone_pos_10eV_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 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$FOCUSED_ION: BASE_PEAK 153.127600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-3c39b7a149b7ba8485e4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  83.085400 428.000000 11
  93.069700 549.000000 15
  95.085800 1365.000000 36
  97.064900 2217.000000 59
  101.059400 550.000000 15
  107.085900 1395.000000 37
  109.101300 1336.000000 35
  111.117000 3815.000000 101
  115.075400 1210.000000 32
  125.132600 862.000000 23
  129.091100 642.000000 17
  135.117000 18941.000000 503
  136.120400 2066.000000 55
  153.127600 37638.000000 999
  154.131100 4092.000000 109
  171.138200 10326.000000 274
  172.094600 2391.000000 63
//