ACCESSION: MSBNK-RIKEN-PR020025
RECORD_TITLE: 4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3OH(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B 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 21230 999
  421.1093 7551 355
  422.0606 7325 345
  423.0155 2155 101
  423.9780 1256 59
  424.9917 442.2 21
  500.0150 938.5 44
  501.9870 210.4 10
  841.1067 506.7 24
  843.1156 300.3 14
  921.0659 283.2 13
//