ACCESSION: MSBNK-Fiocruz-FIO00053
RECORD_TITLE: delta-Dodecalactone; 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] CB026_delta-Dodecalactone_pos_20eV_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 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$FOCUSED_ION: BASE_PEAK 163.148300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03ka-3900000000-85aa811e6aabe9eb2fab
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  81.069600 270.000000 84
  83.084800 949.000000 296
  84.089800 144.000000 45
  85.101500 185.000000 58
  93.069900 753.000000 235
  95.085600 1174.000000 366
  96.089300 142.000000 44
  97.101200 2929.000000 914
  98.103900 232.000000 72
  99.080200 115.000000 36
  101.060100 245.000000 76
  107.085400 1889.000000 589
  108.089500 183.000000 57
  109.101100 537.000000 168
  111.080600 958.000000 299
  112.084000 120.000000 37
  113.096900 118.000000 37
  115.075300 235.000000 73
  121.101300 2312.000000 721
  122.104500 318.000000 99
  123.117000 510.000000 159
  125.096200 1479.000000 461
  126.100100 122.000000 38
  129.091400 178.000000 56
  135.116700 673.000000 210
  137.132700 237.000000 74
  139.111600 873.000000 272
  157.158700 130.000000 41
  163.148300 3202.000000 999
  164.151600 506.000000 158
  181.159400 619.000000 193
  182.162200 110.000000 34
//