ACCESSION: MSBNK-RIKEN-PR040062
RECORD_TITLE: Sinigrin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 2-propenyl glucosinolate
CH$NAME: Sinigrin
CH$NAME: SIG
CH$NAME: [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
CH$COMPOUND_CLASS: Natural Product
CH$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 3952-98-5 534-69-0
CH$LINK: KEGG C08427
CH$LINK: KNAPSACK C00001488
CH$LINK: PUBCHEM CID:9573169 SID:10622
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 358.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-002b-9000000000-79864e518802f4717bb1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0658 181.4 41
  75.0220 4199 960
  75.8668 369.6 84
  76.7073 88.1 20
  79.9814 571.8 130
  80.9672 302 69
  85.0837 92.15 21
  95.2115 100.3 22
  95.9843 4294 981
  96.9758 4369 999
  97.8002 438.5 100
  98.7125 137.7 31
  101.0444 208.1 47
  116.0333 226.5 51
  138.9958 115.8 26
//