MassBank Record: PR100425

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S-Sulforaphene; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR100425
RECORD_TITLE: S-Sulforaphene; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$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 //