ACCESSION: MSBNK-Fiocruz-FIO00255
RECORD_TITLE: delta-Tridecalactone; 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] CB089_delta-Tridecalactone_pos_10eV_CB000037.txt

CH$NAME: delta-Tridecalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₃H₂₄O₂
CH$EXACT_MASS: 212.17763
CH$SMILES: CCCCCCCCC(C1)OC(=O)CC1
CH$IUPAC: InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3
CH$LINK: CAS 7370-92-5
CH$LINK: CHEMSPIDER 99622
CH$LINK: PUBCHEM CID:110977
CH$LINK: INCHIKEY RZZLMGATMUAJPX-UHFFFAOYSA-N

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$FOCUSED_ION: BASE_PEAK 195.174600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0910000000-56fd12c1ea81a0a81671
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  83.085100 341.000000 17
  85.100800 246.000000 12
  95.085400 695.000000 35
  97.101100 1206.000000 61
  99.080700 218.000000 11
  101.059500 352.000000 18
  107.085900 596.000000 30
  109.101200 503.000000 25
  111.117000 1484.000000 75
  115.075600 1368.000000 69
  121.101500 1826.000000 92
  123.116800 600.000000 30
  125.096300 1987.000000 100
  129.091200 1150.000000 58
  135.116900 1506.000000 76
  137.132500 518.000000 26
  139.112000 2627.000000 133
  140.115100 236.000000 12
  143.107000 1457.000000 74
  149.132600 316.000000 16
  151.148300 231.000000 12
  153.127800 1457.000000 74
  157.122600 1275.000000 64
  171.138300 609.000000 31
  177.164000 19533.000000 987
  178.167400 2767.000000 140
  195.174600 19779.000000 999
  196.178000 2669.000000 135
  213.185300 9628.000000 486
  214.188800 1472.000000 74
//