ACCESSION: MSBNK-RIKEN_ReSpect-PT111390
RECORD_TITLE: 4-methylsulphinylbutyl glucosinolate, 1-Isothiocyanato-4-(methylsulfinyl)butane, Sulforafan, D,L-sulforaphane, 1-isothiocyanato-4-methylsulfinylbutane, Sulforaphan, 4-Methylsulfinylbutyl isothiocyanate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-methylsulphinylbutyl glucosinolate
CH$NAME: 1-Isothiocyanato-4-(methylsulfinyl)butane
CH$NAME: Sulforafan
CH$NAME: D,L-sulforaphane
CH$NAME: 1-isothiocyanato-4-methylsulfinylbutane
CH$NAME: Sulforaphan
CH$NAME: 4-Methylsulfinylbutyl isothiocyanate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Isothiocyanate
CH$FORMULA: C₆H₁₁NOS₂
CH$EXACT_MASS: 177.29
CH$SMILES: CS(=O)CCCCN=C=S
CH$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: INCHIKEY SUVMJBTUFCVSAD-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 178.036

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
//