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MassBank Record: PS107405

3-Methylsulfinylpropyl glucosinolate, beta-D-Glucopyranose,1-thio-,1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate), Glucoiberin, 3-(Methylsulfinyl)propylglucosinolate; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS107405
RECORD_TITLE: 3-Methylsulfinylpropyl glucosinolate, beta-D-Glucopyranose,1-thio-,1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate), Glucoiberin, 3-(Methylsulfinyl)propylglucosinolate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound KVL/C2 BIOENGNEERING, 10-JS 12-05-02.
COMMENT: PRIMe compound in-house ID T0116
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 3-Methylsulfinylpropyl glucosinolate
CH$NAME: beta-D-Glucopyranose,1-thio-,1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)
CH$NAME: Glucoiberin
CH$NAME: 3-(Methylsulfinyl)propylglucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C11H21NO10S3
CH$EXACT_MASS: 423.481
CH$SMILES: CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)
CH$LINK: CAS 554-88-1
CH$LINK: KEGG C08411
CH$LINK: PUBCHEM CID:9548622
CH$LINK: INCHIKEY PHYYADMVYQURSX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 424.35

PK$SPLASH: splash10-014i-0900000000-2693db59a67a15e0a97c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  73.0 5840.0 50
  117.0 23164.0 197
  118.0 117382.0 999
//

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