ACCESSION: MSBNK-RIKEN_ReSpect-PT205080
RECORD_TITLE: 4-(Methylthio)butylglucosinolate, Glucoerucin, [[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate, 4-methylthiobutyl glucosinolate, 4MTB; 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$NAME: 4-(Methylthio)butylglucosinolate
CH$NAME: Glucoerucin
CH$NAME: [[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate
CH$NAME: 4-methylthiobutyl glucosinolate
CH$NAME: 4MTB
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₂H₂₃NO₉S₃
CH$EXACT_MASS: 421.509
CH$SMILES: CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)
CH$LINK: CAS 21973-56-8
CH$LINK: INCHIKEY GKUMMDFLKGFCKH-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 420.04567

PK$SPLASH: splash10-006t-9000300000-6361a4779bc242e39c80
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  74.9939 3662.0 560
  79.9601 968.0 148
  95.9546 4188.0 640
  96.9622 6537.0 999
  420.0457 5328.0 814
  420.561 515.9 79
//