ACCESSION: MSBNK-Fiocruz-FIO00052
RECORD_TITLE: delta-Dodecalactone; 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] CB026_delta-Dodecalactone_pos_10eV_CB000013.txt

CH$NAME: delta-Dodecalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₂H₂₂O₂
CH$EXACT_MASS: 198.16198
CH$SMILES: CCCCCCCC(C1)OC(=O)CC1
CH$IUPAC: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
CH$LINK: CAS 713-95-1
CH$LINK: CHEMSPIDER 12314
CH$LINK: PUBCHEM CID:12844
CH$LINK: INCHIKEY QRPLZGZHJABGRS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9047596

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$FOCUSED_ION: BASE_PEAK 163.147900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-0900000000-4a1c0c068526fdf84a51
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  81.069500 198.000000 11
  83.085000 571.000000 33
  85.101000 229.000000 13
  95.085300 403.000000 23
  97.101100 1657.000000 94
  99.080600 209.000000 12
  101.059700 258.000000 15
  107.085200 848.000000 48
  109.100800 526.000000 30
  111.080600 1224.000000 70
  115.075100 860.000000 49
  121.100900 815.000000 46
  123.116800 744.000000 42
  125.096000 1979.000000 113
  129.090700 837.000000 48
  135.116500 419.000000 24
  137.132500 234.000000 13
  139.111700 1253.000000 71
  143.106500 969.000000 55
  157.122000 475.000000 27
  163.147900 17520.000000 999
  164.151200 2010.000000 115
  181.158200 16706.000000 953
  182.161800 2093.000000 119
  183.164700 198.000000 11
  199.168700 8772.000000 500
  200.172200 1206.000000 69
//