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MassBank Record: MSBNK-RIKEN_ReSpect-PS041110

2-propenyl glucosinolate, Allyl glucosinolate, (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane, sinigrin , Sinigroside, SIG, 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate, Myronate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS041110
RECORD_TITLE: 2-propenyl glucosinolate, Allyl glucosinolate, (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane, sinigrin , Sinigroside, SIG, 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate, Myronate; 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 EXTRASYNTHESE S.A, 7262.
COMMENT: PRIMe compound in-house ID H0019
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$NAME: 2-propenyl glucosinolate
CH$NAME: Allyl glucosinolate
CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane
CH$NAME: sinigrin
CH$NAME: Sinigroside
CH$NAME: SIG
CH$NAME: 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate
CH$NAME: Myronate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C10H17NO9S2
CH$EXACT_MASS: 359.374
CH$SMILES: C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)
CH$LINK: CAS 534-69-0
CH$LINK: KEGG C08427
CH$LINK: PUBCHEM CID:6911854
CH$LINK: INCHIKEY PHZOWSSBXJXFOR-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 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 358.27

PK$SPLASH: splash10-002b-9000000000-983751291827d2a4a3ee
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  74.0 7923.0 186
  75.0 37769.0 888
  80.0 1430.0 34
  95.0 3283.0 77
  96.0 42475.0 999
  97.0 25657.0 603
  358.0 1778.0 42
//

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