ACCESSION: MSBNK-RIKEN-PR100949
RECORD_TITLE: 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Methylthiobutyl glucosinolate
CH$NAME: 4MTB
CH$NAME: Glucoerucin
CH$NAME: 4-(Methylthio)butylglucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolate
CH$FORMULA: C₁₂H₂₃NO₉S₃
CH$EXACT_MASS: 421.05349
CH$SMILES: CSCCCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-
CH$LINK: CAS 21973-56-8
CH$LINK: CHEMSPIDER 7827818
CH$LINK: KAPPAVIEW KPC01150
CH$LINK: KEGG C08409
CH$LINK: KNAPSACK C00007344
CH$LINK: PUBCHEM CID:9548895
CH$LINK: INCHIKEY GKUMMDFLKGFCKH-JYRVWZFOSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.09.26
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 420.04567
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-006t-9000300000-6361a4779bc242e39c80
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  74.9939 3662 560
  79.9601 968 148
  95.9546 4188 640
  96.9622 6537 999
  420.0457 5328 814
  420.5610 515.9 79
//