ACCESSION: MSBNK-RIKEN-PR101035
RECORD_TITLE: 1-Isothiocyanato-7-(methylsulfinyl)-heptane; 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$NAME: 1-Isothiocyanato-7-(methylsulfinyl)-heptane
CH$NAME: 7-Methylsulfinylheptyl isothiocyanate
CH$COMPOUND_CLASS: Isothiocyanate
CH$FORMULA: C₉H₁₇NOS₂
CH$EXACT_MASS: 219.07516
CH$SMILES: S=C=NCCCCCCCS(C)=O
CH$IUPAC: InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3
CH$LINK: CAS 129244-98-0
CH$LINK: INCHIKEY OGYHCBGORZWBPH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60431578

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$FOCUSED_ION: PRECURSOR_M/Z 220.08295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-4930000000-53b6b1fd0ecb15c70967
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0583 372.4 231
  65.0096 164.9 102
  69.0734 395.4 245
  71.9941 237.2 147
  80.0533 102.9 64
  95.0863 207.3 129
  97.1039 642 399
  100.0251 175.7 109
  101.0333 95.97 60
  108.0837 422.6 262
  112.1153 115.9 72
  114.0404 244.1 152
  122.1002 233 145
  123.1070 975.7 606
  147.0870 232.6 144
  156.0860 1609 999
  220.0829 1484 921
//