ACCESSION: MSBNK-RIKEN-PR100425
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$SPLASH: splash10-01ti-7900000000-4bb9dbc53df569bd1877
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.0356 684.5 535
  85.0124 710.2 555
  87.0280 920 719
  103.0232 417.9 327
  112.0231 1198 936
  176.0204 1278 999
//