ACCESSION: MSBNK-RIKEN-PR020024
RECORD_TITLE: 4-Methylsulfinylbutyl 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$NAME: 4-Methylsulfinylbutyl glucosinolate
CH$NAME: beta-D-Glucopyranose, 1-thio-,
CH$NAME: Glucoraphenin
CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfinylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
CH$NAME: 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
CH$NAME: Glucoraphanin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₃NO₁₀S₃
CH$EXACT_MASS: 437.04841
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1SC(CCCCS(C)=O)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1
CH$LINK: CAS 21414-41-5
CH$LINK: CHEBI 5415
CH$LINK: KEGG C08419
CH$LINK: NIKKAJI J398.665I
CH$LINK: PUBCHEM SID:10615 CID:656556
CH$LINK: INCHIKEY GMMLNKINDDUDCF-SISVVIKZSA-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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 436
MS$FOCUSED_ION: ION_TYPE [M]-
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0000900010-45eea9045562adca56be
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  225.7747 53.80 17
  229.7692 31.13 10
  275.0551 41.32 13
  281.0634 34.57 11
  372.0561 76.81 25
  388.0811 35.73 11
  436.0548 3126 999
  437.0811 622.5 199
  438.0638 676.4 216
  439.0469 170.3 54
  439.9989 140.0 45
  443.9102 44.62 14
  452.0277 34.20 11
  468.0296 47.10 15
  516.0164 94.94 30
  550.0046 39.41 13
  873.0983 363.9 116
  874.1139 124.0 40
  875.1077 168.4 54
  877.1005 51.18 16
//