ACCESSION: MSBNK-Fiocruz-FIO00257
RECORD_TITLE: delta-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] CB091_delta-Undecalactone_pos_10eV_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 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$FOCUSED_ION: BASE_PEAK 167.143200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-0900000000-4cf33707c33ef41bd63c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  83.085200 567.000000 38
  93.070100 228.000000 15
  95.085900 364.000000 24
  97.065000 660.000000 44
  101.059400 219.000000 15
  107.085200 445.000000 30
  109.101300 706.000000 47
  111.080500 1062.000000 71
  115.075400 666.000000 44
  121.101400 507.000000 34
  123.116800 443.000000 29
  125.132600 990.000000 66
  129.091300 676.000000 45
  139.148300 185.000000 12
  143.106800 340.000000 23
  149.132600 13901.000000 925
  150.136200 1491.000000 99
  167.143200 15017.000000 999
  168.146700 1679.000000 112
  185.153700 5745.000000 382
  186.156900 646.000000 43
  187.157800 360.000000 24
//