ACCESSION: MSBNK-Fiocruz-FIO00050
RECORD_TITLE: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 105.044700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0btd-7900000000-7209912290de3f71d60c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.053000 206.000000 207
  81.069400 280.000000 282
  91.054200 574.000000 577
  93.069900 373.000000 375
  95.049200 780.000000 785
  96.053700 118.000000 119
  97.064800 507.000000 510
  105.044700 993.000000 999
  107.085400 114.000000 115
  109.065100 734.000000 738
  110.072700 670.000000 674
  111.079800 252.000000 254
  123.080400 175.000000 176
  125.096400 263.000000 265
//