ACCESSION: MSBNK-Fiocruz-FIO00048
RECORD_TITLE: Dihydrojasmone; 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] CB022_Dihydrojasmone_pos_20eV_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 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$FOCUSED_ION: BASE_PEAK 167.143200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-05d13aeec0ec1585b4fa
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  81.069500 597.000000 11
  93.069900 2941.000000 53
  95.085500 1079.000000 19
  97.064800 4991.000000 90
  107.085600 2197.000000 40
  109.065000 2096.000000 38
  111.080500 10005.000000 180
  112.083900 769.000000 14
  123.080600 2248.000000 40
  125.096200 9523.000000 171
  126.099500 719.000000 13
  127.075500 787.000000 14
  137.096100 1535.000000 28
  139.111900 1537.000000 28
  167.143200 55556.000000 999
  168.146600 7190.000000 129
//