ACCESSION: MSBNK-RIKEN-PR100429
RECORD_TITLE: 3-(Methylsulfinyl)propylglucosinolate; 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$NAME: 3-(Methylsulfinyl)propylglucosinolate
CH$NAME: Glucoiberin
CH$NAME: 3-Methylsulfinylpropyl glucosinolate
CH$NAME: beta-D-Glucopyranose,1-thio-,1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)
CH$COMPOUND_CLASS: Glucosinolate
CH$FORMULA: C₁₁H₂₁NO₁₀S₃
CH$EXACT_MASS: 423.03276
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCCS(C)=O)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/t6-,8-,9+,10-,11+,24?/m1/s1
CH$LINK: CAS 554-88-1
CH$LINK: CHEMSPIDER 7827545
CH$LINK: KEGG C08411
CH$LINK: KNAPSACK C00007343
CH$LINK: PUBCHEM CID:9548622
CH$LINK: INCHIKEY PHYYADMVYQURSX-GEINXPCQSA-N
CH$LINK: COMPTOX DTXSID30970747

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$FOCUSED_ION: DERIVATIVE_FORM C11H21NO10S3.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 479.59
MS$FOCUSED_ION: PRECURSOR_M/Z 461.99644
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+

PK$SPLASH: splash10-001i-0139200000-0d7d6b48054acde76a14
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  170.0009 11.06 144
  219.9893 19.85 258
  246.0134 13.33 173
  382.0433 76.78 999
  461.9964 18.13 236
//