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MassBank Record: PT110750

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

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

ACCESSION: PT110750
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: 2008.07.28
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$NAME: 4-(Methylsulfinyl)butylglucosinolate
CH$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 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 476.01209

PK$SPLASH: splash10-0002-0049100000-107756500ff2894542ac
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  234.0055 24.71 254
  260.0299 21.18 218
  396.0591 97.14 999
  476.0121 18.66 192
//

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