ACCESSION: MSBNK-RIKEN-PR101037
RECORD_TITLE: 1-Isothiocyanato-9-(methylsulfinyl)-nonane; 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$NAME: 1-Isothiocyanato-9-(methylsulfinyl)-nonane
CH$NAME: 9-Methylsulfinylnonnyl isothiocyanate
CH$COMPOUND_CLASS: Isothiocyanate
CH$FORMULA: C₁₁H₂₁NOS₂
CH$EXACT_MASS: 247.10646
CH$SMILES: S=C=NCCCCCCCCCS(C)=O
CH$IUPAC: InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3
CH$LINK: CAS 75272-82-1
CH$LINK: INCHIKEY MQFLXLMNOHHPTC-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$MASS_SPECTROMETRY: DATE 2008.09.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 248.11425
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00ls-5930000000-7b64c818c62993cf05d6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0589 273 146
  65.0103 207.8 111
  69.0735 1468 787
  81.0730 211.5 113
  83.0888 903.6 485
  100.0261 186.6 100
  102.0412 212.5 114
  108.0846 365.1 196
  114.0415 617.9 331
  122.1008 355.4 191
  128.0574 416.3 223
  150.1325 219.3 118
  151.1400 315.5 169
  168.1434 197.9 106
  175.1212 240.1 129
  184.1192 1603 860
  248.1142 1863 999
//