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MassBank Record: PT210690

S-Sulforaphene, (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene, (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene, Sulforaphen, Raphanin, Sativin, Sulphoraphen; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT210690
RECORD_TITLE: S-Sulforaphene, (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene, (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene, Sulforaphen, Raphanin, Sativin, Sulphoraphen; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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$NAME: S-Sulforaphene
CH$NAME: (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
CH$NAME: (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene
CH$NAME: Sulforaphen
CH$NAME: Raphanin
CH$NAME: Sativin
CH$NAME: Sulphoraphen
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Isothiocyanate
CH$FORMULA: C6H9NOS2
CH$EXACT_MASS: 175.274
CH$SMILES: CS(=O)C=CCCN=C=S
CH$IUPAC: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
CH$LINK: CAS 592-95-0
CH$LINK: INCHIKEY QKGJFQMGPDVOQE-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 NEGATIVE
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 174.00475

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
//

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