sinigrin ; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204110
RECORD_TITLE sinigrin ; MS2; Q-Tof; [M-H]-
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
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$ NAME [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate
CH$ COMPOUND_CLASS CLASS1 Glucosinolate
CH$ COMPOUND_CLASS CLASS2 Aliphatic glucosinolate
CH$ FORMULA C10H17NO9S2
CH$ EXACT_MASS 359.37
CH$ LINK CAS 534-69-0
CH$ SMILES C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$ IUPAC InChI=1/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)/b11-6+/t5-,7-,8+,9-,10+/m1/s1/f/h16H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 358.02667
PK$ NUM_PEAK 5
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
74.9927
2425
746
79.9592
406.1
124
95.9534
2243
690
96.9612
3246
999
358.0267
2682
825

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