ACCESSION: MSBNK-RIKEN-PR100442
RECORD_TITLE: D,L-Sulforaphane; 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.

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$LINK: INCHIKEY SUVMJBTUFCVSAD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8036732

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$FOCUSED_ION: PRECURSOR_M/Z 178.036
MS$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
//