ACCESSION: MSBNK-RIKEN_ReSpect-PT205090
RECORD_TITLE: 4-(Methylsulfinyl)butylglucosinolate, 4-methylsulfinylbutyl glucosinolate, glucoraphanin, [[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate, 4MSOB; LC-ESI-QTOF; MS2
DATE: 2008.09.26
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$NAME: 4-(Methylsulfinyl)butylglucosinolate
CH$NAME: 4-methylsulfinylbutyl glucosinolate
CH$NAME: glucoraphanin
CH$NAME: [[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate
CH$NAME: 4MSOB
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₂H₂₃NO₁₀S₃
CH$EXACT_MASS: 437.508
CH$SMILES: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C12H23NO10S3/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/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)
CH$LINK: CAS 21414-41-5
CH$LINK: INCHIKEY GMMLNKINDDUDCF-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 436.04059

PK$SPLASH: splash10-000b-9101400000-9fbf724dfa81f247e52b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  74.9931 1222.0 336
  79.959 386.9 106
  95.9534 2871.0 789
  96.9612 2979.0 818
  178.0188 987.6 271
  372.046 930.5 256
  436.0406 3637.0 999
//