ACCESSION: MSBNK-RIKEN-PR101040
RECORD_TITLE: S-Sulforaphene; 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.
COMMENT: L Sulforaphene, 99% / (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene

CH$NAME: S-Sulforaphene
CH$NAME: (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene
CH$NAME: Raphanin
CH$NAME: Sativin
CH$NAME: Sulphoraphen
CH$NAME: Sulforaphen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉NOS₂
CH$EXACT_MASS: 175.01256
CH$SMILES: S=C=NCCC=CS(C)=O
CH$IUPAC: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
CH$LINK: CAS 592-95-0
CH$LINK: CHEMSPIDER 4938389
CH$LINK: PUBCHEM CID:6433206
CH$LINK: INCHIKEY QKGJFQMGPDVOQE-HWKANZROSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$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$FOCUSED_ION: PRECURSOR_M/Z 176.02035
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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 719
  96.0468 222.8 138
  101.0418 261.4 162
  103.0237 517.2 321
  112.0233 1460 906
  117.0394 235.7 146
  176.0204 1610 999
//