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MassBank Record: PT204110

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 , [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate, Sinigroside, SIG, 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate, Myronate; LC-ESI-QTOF; MS2

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

ACCESSION: PT204110
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 , [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate, Sinigroside, SIG, 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate, Myronate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate
CH$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: INCHIKEY PHZOWSSBXJXFOR-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 358.02667

PK$SPLASH: splash10-0002-9002000000-17bb3b073ffd1337ad4f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.9927 2425.0 746
  79.9592 406.1 125
  95.9534 2243.0 690
  96.9612 3246.0 999
  358.0267 2682.0 825
//

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