ACCESSION: MSBNK-RIKEN-PR100431
RECORD_TITLE: 4-(Methylsulfinyl)but-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
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$NAME: 4-(Methylsulfinyl)but-3-enylglucosinolate
CH$NAME: Glucoraphenin
CH$NAME: 4-Methylsufinyl-3-butenyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolate
CH$FORMULA: C₁₂H₂₁NO₁₀S₃
CH$EXACT_MASS: 435.03276
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCC=CS(C)=O)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C12H21NO10S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1
CH$LINK: CAS 28463-24-3
CH$LINK: CHEMSPIDER 4444582
CH$LINK: KEGG C08420
CH$LINK: KNAPSACK C00001481
CH$LINK: PUBCHEM CID:5281138
CH$LINK: INCHIKEY ZFLXCZJBYSPSKU-HFUPMICZSA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: DERIVATIVE_FORM C12H21NO10S3.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 491.60
MS$FOCUSED_ION: PRECURSOR_M/Z 473.99644
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+

PK$SPLASH: splash10-001l-2295300000-4c1225021d55841ac99a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.0185 5.149 100
  98.9779 8.314 162
  99.5118 4.757 93
  102.9558 11.1 216
  182.0034 9.283 181
  231.9853 51.27 999
  258.0187 11.33 221
  394.0493 39.68 773
  473.9964 21.4 417
//