ACCESSION: MSBNK-RIKEN-PR100982
RECORD_TITLE: S-Sulforaphene; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 174.00475
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0c00-0900000000-89154314f5b082d7f270
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  110.0065 11.44 426
  112.9933 13.31 496
  128.0171 5.908 220
  143.8969 5.768 215
  158.9809 26.83 999
  174.0047 19.1 711
//