ACCESSION: MSBNK-RIKEN-PR101039
RECORD_TITLE: 1-Isothiocyanato-6-(methylsulfonyl)-hexane; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Isothiocyanato-6-(methylsulfonyl)-hexane
CH$NAME: 6-Methylsulfonylhexyl isothiocyanate
CH$COMPOUND_CLASS: Isothiocyanate
CH$FORMULA: C₈H₁₅NO₂S₂
CH$EXACT_MASS: 221.05442
CH$SMILES: S=C=NCCCCCCS(C)(=O)=O
CH$IUPAC: InChI=1S/C8H15NO2S2/c1-13(10,11)7-5-3-2-4-6-9-8-12/h2-7H2,1H3
CH$LINK: CAS 167963-03-3
CH$LINK: INCHIKEY CLJXLUXFLFBKAS-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 222.06222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-76e9409ca14470c06e3e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0573 305.1 149
  81.0023 761 372
  83.0863 2042 999
  163.0796 234.4 115
  222.0622 258 126
//