MassBank Record: PR100442



 D,L-Sulforaphane; 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

ACCESSION: PR100442
RECORD_TITLE: D,L-Sulforaphane; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D,L-Sulforaphane CH$NAME: Sulforaphan CH$NAME: Sulforafan CH$NAME: 1-Isothiocyanato-4-(methylsulfinyl)butane CH$NAME: 4-Methylsulfinylbutyl isothiocyanate CH$NAME: 4-methylsulphinylbutyl glucosinolate CH$COMPOUND_CLASS: Sulfoxides CH$FORMULA: C6H11NOS2 CH$EXACT_MASS: 177.02821 CH$SMILES: S=C=NCCCCS(C)=O CH$IUPAC: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 CH$LINK: CAS 4478-93-7 CH$LINK: CHEMSPIDER 5157 CH$LINK: PUBCHEM CID:5350 CH$LINK: INCHIKEY SUVMJBTUFCVSAD-UHFFFAOYSA-N
AC$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 178.036 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-4900000000-742108ad95fbe3ca0e61 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 71.9899 88.01 549 114.0366 160.2 999 119.0526 22.35 139 //