ACCESSION: MSBNK-Fiocruz-FIO00260
RECORD_TITLE: gamma-Undecalactone; 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] CB092_gamma-Undecalactone_pos_20eV_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 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$FOCUSED_ION: BASE_PEAK 149.132400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-3900000000-8a4b76e8682c9ef69599
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  69.069500 161.000000 27
  81.069100 313.000000 52
  83.084900 2635.000000 434
  84.089000 248.000000 41
  85.101000 154.000000 25
  93.069700 1628.000000 268
  94.073300 134.000000 22
  95.085500 906.000000 149
  96.089300 108.000000 18
  97.101100 1821.000000 300
  98.104700 142.000000 23
  99.080300 166.000000 27
  101.059600 343.000000 57
  107.085500 2883.000000 475
  108.088700 269.000000 44
  109.101100 1448.000000 239
  110.105000 138.000000 23
  111.080500 2111.000000 348
  112.083700 187.000000 31
  113.095600 148.000000 24
  115.075000 269.000000 44
  121.101100 1739.000000 287
  122.104700 184.000000 30
  123.116700 919.000000 151
  124.120700 119.000000 20
  125.096300 1202.000000 198
  126.099100 137.000000 23
  129.091200 169.000000 28
  143.142900 262.000000 43
  147.116700 148.000000 24
  149.132400 6061.000000 999
  150.135900 711.000000 117
  167.142800 1197.000000 197
  168.146000 141.000000 23
//