ACCESSION: MSBNK-RIKEN_ReSpect-PT110690
RECORD_TITLE: S-Sulforaphene, (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene, (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene, Sulforaphen, Raphanin, Sativin, Sulphoraphen; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: S-Sulforaphene
CH$NAME: (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
CH$NAME: (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene
CH$NAME: Sulforaphen
CH$NAME: Raphanin
CH$NAME: Sativin
CH$NAME: Sulphoraphen
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Isothiocyanate
CH$FORMULA: C₆H₉NOS₂
CH$EXACT_MASS: 175.274
CH$SMILES: CS(=O)C=CCCN=C=S
CH$IUPAC: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
CH$LINK: CAS 592-95-0
CH$LINK: INCHIKEY QKGJFQMGPDVOQE-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 176.02035

PK$SPLASH: splash10-01ti-7900000000-73e71f9aac5512485188
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0147 175.4 109
  71.9944 257.7 160
  78.0365 852.7 529
  85.0134 857.8 532
  87.0289 1158.0 719
  96.0468 222.8 138
  101.0418 261.4 162
  103.0237 517.2 321
  112.0233 1460.0 906
  117.0394 235.7 146
  176.0204 1610.0 999
//