ACCESSION: MSBNK-RIKEN-PR101036
RECORD_TITLE: 1-Isothiocyanato-6-(methylsulfinyl)-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$NAME: 1-Isothiocyanato-6-(methylsulfinyl)-hexane
CH$NAME: 6-Methylsulfinylhexyl isothiocyante
CH$COMPOUND_CLASS: Isothiocyanate
CH$FORMULA: C₈H₁₅NOS₂
CH$EXACT_MASS: 205.05951
CH$SMILES: S=C=NCCCCCCS(C)=O
CH$IUPAC: InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
CH$LINK: CAS 4430-35-7
CH$LINK: INCHIKEY XQZVZULJKVALRI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00431173

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$FOCUSED_ION: PRECURSOR_M/Z 206.0673
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-5930000000-600954737a7a62a22bf4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0581 314.3 250
  65.0088 91.81 73
  71.9939 240.1 191
  80.0521 67.44 54
  81.0724 149.6 119
  83.0877 697.2 555
  98.0988 198.6 158
  108.0834 278.1 222
  109.0907 798.2 636
  133.0707 201.8 161
  142.0704 1254 999
  147.0868 167.1 133
  206.0673 1198 954
//