ACCESSION: MSBNK-RIKEN_ReSpect-PT110760
RECORD_TITLE: 4-(Methylsulfinyl)but-3-enylglucosinolate, Glucoraphenin, [[(E)-5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate, 4-Methylsufinyl-3-butenyl glucosinolate; 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$NAME: 4-(Methylsulfinyl)but-3-enylglucosinolate
CH$NAME: Glucoraphenin
CH$NAME: [[(E)-5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate
CH$NAME: 4-Methylsufinyl-3-butenyl glucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₂H₂₁NO₁₀S₃
CH$EXACT_MASS: 435.492
CH$SMILES: CS(=O)C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)
CH$LINK: CAS 28463-24-3
CH$LINK: INCHIKEY ZFLXCZJBYSPSKU-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 473.99644

PK$SPLASH: splash10-001l-2295300000-4c1225021d55841ac99a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.0185 5.149 100
  98.9779 8.314 162
  99.5118 4.757 93
  102.9558 11.1 216
  182.0034 9.283 181
  231.9853 51.27 999
  258.0187 11.33 221
  394.0493 39.68 773
  473.9964 21.4 417
//