ACCESSION: MSBNK-RIKEN-PR100648
RECORD_TITLE: Sinigrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
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$NAME: Sinigrin
CH$NAME: SIG
CH$NAME: 2-propenyl glucosinolate
CH$NAME: Sinigroside
CH$NAME: Myronate
CH$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: 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate
CH$COMPOUND_CLASS: Alkenylglucosinolate
CH$FORMULA: C₁₀H₁₇NO₉S₂
CH$EXACT_MASS: 359.03447
CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
CH$LINK: CAS 534-69-0
CH$LINK: CHEMSPIDER 5288338
CH$LINK: KEGG C08427
CH$LINK: KNAPSACK C00001488
CH$LINK: PUBCHEM CID:6911854
CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: DERIVATIVE_FORM C10H17NO9S2.K
MS$FOCUSED_ION: DERIVATIVE_MASS 397.46
MS$FOCUSED_ION: PRECURSOR_M/Z 358.02667
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9002000000-17bb3b073ffd1337ad4f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.9927 2425 746
  79.9592 406.1 125
  95.9534 2243 690
  96.9612 3246 999
  358.0267 2682 825
//