ACCESSION: MSBNK-Fiocruz-FIO00258
RECORD_TITLE: delta-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] CB091_delta-Undecalactone_pos_20eV_CB000038.txt

CH$NAME: delta-Undecalactone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₁H₂₀O₂
CH$EXACT_MASS: 184.14633
CH$SMILES: CCCCCCC(C1)OC(=O)CC1
CH$IUPAC: InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
CH$LINK: CAS 710-04-3
CH$LINK: CHEMSPIDER 55148
CH$LINK: PUBCHEM CID:61204
CH$LINK: INCHIKEY YZRXRLLRSPQHDK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9047099

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$FOCUSED_ION: BASE_PEAK 149.132200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-4900000000-85b679e3b7dca3c8614d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.070000 112.000000 60
  83.085100 978.000000 524
  93.069400 483.000000 259
  95.085300 314.000000 168
  97.064700 618.000000 331
  107.085500 912.000000 489
  109.100700 433.000000 232
  111.080400 543.000000 291
  121.100800 486.000000 260
  123.116900 211.000000 113
  125.096000 424.000000 227
  149.132200 1865.000000 999
  150.135900 195.000000 104
  167.142400 335.000000 179
//