ACCESSION: MSBNK-Fiocruz-FIO00259
RECORD_TITLE: gamma-Undecalactone; 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] CB092_gamma-Undecalactone_pos_10eV_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 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$FOCUSED_ION: BASE_PEAK 149.132800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-0900000000-2a065423c40b3cf24d01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  83.085200 2097.000000 38
  93.069900 958.000000 18
  95.085600 1042.000000 19
  97.065000 2451.000000 45
  101.059800 848.000000 16
  107.085700 1879.000000 34
  109.101400 2839.000000 52
  111.080600 3763.000000 69
  115.075600 2428.000000 45
  121.101500 1972.000000 36
  123.117100 1547.000000 28
  125.132800 3404.000000 62
  129.091300 2204.000000 40
  143.106900 980.000000 18
  149.132800 54460.000000 999
  150.136200 5563.000000 102
  167.143400 53233.000000 976
  168.146800 5628.000000 103
  185.153800 11803.000000 217
  186.157500 1185.000000 22
//