ACCESSION: MSBNK-RIKEN-PR100950
RECORD_TITLE: 4-Methylsulfinylbutyl 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$NAME: 4-Methylsulfinylbutyl glucosinolate
CH$NAME: 4MSOB
CH$NAME: glucoraphanin
CH$NAME: 4-(Methylsulfinyl)butylglucosinolate
CH$COMPOUND_CLASS: Glucosinolate
CH$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$LINK: CHEMSPIDER 7827557
CH$LINK: KEGG C08419
CH$LINK: KNAPSACK C00007545;C00001481
CH$LINK: PUBCHEM CID:9548634
CH$LINK: INCHIKEY GMMLNKINDDUDCF-SISVVIKZSA-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$FOCUSED_ION: PRECURSOR_M/Z 436.04059
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000b-9101400000-9fbf724dfa81f247e52b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  74.9931 1222 336
  79.9590 386.9 106
  95.9534 2871 789
  96.9612 2979 818
  178.0188 987.6 271
  372.0460 930.5 256
  436.0406 3637 999
//