MassBank Record: PR020025



 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020025
RECORD_TITLE: 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS
DATE: 2016.01.19 (2007.08.31, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4-Methylthiobutyl glucosinolate CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane CH$NAME: Glucoerucin CH$COMPOUND_CLASS: N/A 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: CHEBI 5404 CH$LINK: KEGG C08409 CH$LINK: NIKKAJI J225.496D CH$LINK: PUBCHEM SID:10605 CID:656538 CH$LINK: INCHIKEY GKUMMDFLKGFCKH-JYRVWZFOSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 500.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 120 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 150-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 2.8 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 30 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 2/98 at 8 min, 30/70 at 20 min, 100/0 at 40 min, 100/0 at 45 min, 0/100, 50 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.32 ml/min AC$CHROMATOGRAPHY: SAMPLING_CONE 40.0 V AC$CHROMATOGRAPHY: SOLVENT CH3OH(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 420 MS$FOCUSED_ION: ION_TYPE [M]- MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-00di-0000900000-4e4fc8015b38ce90a7af PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 420.0533 2.123e4 999 421.1093 7.551e3 355 422.0606 7.325e3 345 423.0155 2.155e3 101 423.9780 1.256e3 59 424.9917 4.422e2 21 500.0150 9.385e2 44 501.9870 2.104e2 10 841.1067 5.067e2 24 843.1156 3.003e2 14 921.0659 2.832e2 13 //