ACCESSION: MSBNK-RIKEN_ReSpect-PS106902
RECORD_TITLE: S-Sulforaphene, (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene, Sulforaphen, Raphanin, Sativin, Sulphoraphen; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound LKT, S8049.
COMMENT: PRIMe compound in-house ID V0011
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: S-Sulforaphene
CH$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$LINK: PUBCHEM CID:6433206
CH$LINK: INCHIKEY QKGJFQMGPDVOQE-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 176.14

PK$SPLASH: splash10-004i-9700000000-d6bd87632deaeb53df8b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  40.0 6060.0 147
  41.0 24419.0 592
  43.0 2047.0 50
  47.0 1663.0 40
  52.0 3161.0 77
  53.0 20120.0 488
  54.0 1903.0 46
  55.0 5586.0 136
  60.0 2328.0 56
  61.0 5368.0 130
  65.0 5862.0 142
  68.0 1922.0 47
  69.0 3558.0 86
  77.0 4736.0 115
  78.0 17194.0 417
  84.0 2712.0 66
  85.0 8462.0 205
  86.0 1258.0 31
  87.0 5162.0 125
  100.0 1401.0 34
  101.0 3548.0 86
  102.0 1605.0 39
  103.0 12349.0 300
  104.0 1608.0 39
  111.0 3888.0 94
  112.0 19292.0 468
  117.0 2799.0 68
  174.0 2326.0 56
  175.0 16532.0 401
  176.0 41174.0 999
//