ACCESSION: MSBNK-Fiocruz-FIO00049
RECORD_TITLE: Dihydrojasmone; 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] CB022_Dihydrojasmone_pos_30eV_CB000012.txt

CH$NAME: Dihydrojasmone
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₁H₁₈O
CH$EXACT_MASS: 166.13577
CH$SMILES: CCCCCC(=C(C)1)C(=O)CC1
CH$IUPAC: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
CH$LINK: CAS 1128-08-1
CH$LINK: CHEMSPIDER 56166
CH$LINK: PUBCHEM CID:62378
CH$LINK: INCHIKEY YCIXWYOBMVNGTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4051584

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$FOCUSED_ION: BASE_PEAK 167.143000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-092a-4900000000-9ecbc817bebd6b19e66d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  79.053100 231.000000 86
  81.069500 679.000000 252
  91.054500 629.000000 233
  93.069900 1551.000000 575
  94.073500 122.000000 45
  95.049000 545.000000 202
  97.064900 2611.000000 968
  98.068300 225.000000 83
  105.044900 572.000000 212
  107.085600 937.000000 347
  108.089900 103.000000 38
  109.064900 1234.000000 457
  110.072600 1203.000000 446
  111.080400 2532.000000 938
  112.083700 168.000000 62
  119.060700 154.000000 57
  123.080500 703.000000 260
  125.096200 2488.000000 922
  126.099700 237.000000 88
  127.075600 182.000000 67
  137.095900 257.000000 95
  139.112000 389.000000 144
  167.143000 2696.000000 999
  168.146400 339.000000 126
//