MassBank Record: PR100949



 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100949
RECORD_TITLE: 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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_METHOD 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 CH3CN(0.1%HCOOH) / 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 //