ACCESSION: MSBNK-Fiocruz-FIO00261
RECORD_TITLE: gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB092_gamma-Undecalactone_pos_30eV_CB000039.txt

CH$NAME: gamma-Undecalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₁H₂₀O₂
CH$EXACT_MASS: 184.14633
CH$SMILES: CCCCCCC[C@@H](C1)OC(=O)C1
CH$IUPAC: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
CH$LINK: CAS 104-67-6
CH$LINK: KEGG C08571
CH$LINK: KNAPSACK C00001329
CH$LINK: NIKKAJI J1.182G
CH$LINK: PUBCHEM 10764
CH$LINK: INCHIKEY PHXATPHONSXBIL-JTQLQIEISA-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 30 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$FOCUSED_ION: BASE_PEAK 107.085800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a5a-9800000000-f3744fc6b6cebe3dff2a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.069500 104.000000 86
  79.053700 105.000000 87
  81.069000 243.000000 201
  83.085000 1020.000000 844
  91.054300 206.000000 170
  93.069900 678.000000 561
  95.085500 371.000000 307
  97.065000 826.000000 683
  101.059400 124.000000 103
  105.070400 197.000000 163
  107.085800 1208.000000 999
  108.089400 119.000000 98
  109.101300 339.000000 280
  111.080400 359.000000 297
  121.101700 355.000000 294
  123.117600 160.000000 132
  125.096200 273.000000 226
  149.132600 165.000000 136
//