ACCESSION: MSBNK-RIKEN-PR101038
RECORD_TITLE: 1-Isothiocyanato-8-(methylsulfinyl)-octane; 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$NAME: 1-Isothiocyanato-8-(methylsulfinyl)-octane
CH$NAME: 8-Methylsulfinyloctyl isothiocyanate
CH$COMPOUND_CLASS: Isothiocyanate
CH$FORMULA: C₁₀H₁₉NOS₂
CH$EXACT_MASS: 233.09081
CH$SMILES: S=C=NCCCCCCCCS(C)=O
CH$IUPAC: InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
CH$LINK: CAS 75272-81-0
CH$LINK: INCHIKEY BCRXKWOQVFKZAG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40430802

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$FOCUSED_ION: PRECURSOR_M/Z 234.0986
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01c0-4930000000-d8b9f17863363e342e47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0733 2850 999
  71.9948 258.9 91
  100.0256 289 101
  108.0845 600.7 211
  114.0410 714.8 251
  122.1002 373.9 131
  128.0574 307.4 108
  136.1165 270.5 95
  137.1237 726.3 255
  161.1047 330.1 116
  170.1031 2071 726
  234.0986 2161 757
//