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MassBank Record: MSBNK-RIKEN_ReSpect-PS107607

4-(Methylsulfinyl)but-3-enylglucosinolate, Glucoraphenin, 4-Methylsufinyl-3-butenyl glucosinolate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS107607
RECORD_TITLE: 4-(Methylsulfinyl)but-3-enylglucosinolate, Glucoraphenin, 4-Methylsufinyl-3-butenyl glucosinolate; 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, 13-PM 19-10-99.
COMMENT: PRIMe compound in-house ID T0118
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$NAME: 4-(Methylsulfinyl)but-3-enylglucosinolate
CH$NAME: Glucoraphenin
CH$NAME: 4-Methylsufinyl-3-butenyl glucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C12H21NO10S3
CH$EXACT_MASS: 435.492
CH$SMILES: CS(=O)C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$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)
CH$LINK: CAS 28463-24-3
CH$LINK: KEGG C08420
CH$LINK: PUBCHEM CID:5281138
CH$LINK: INCHIKEY ZFLXCZJBYSPSKU-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 434.34

PK$SPLASH: splash10-001i-0000900000-206887a1066e28dc5ca5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  433.0 78101.0 234
  434.0 332726.0 999
  435.0 29118.0 87
//

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