Uridine-5'-diphospho-N-acetylgalactosamine disodium salt; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT203690
RECORD_TITLE Uridine-5'-diphospho-N-acetylgalactosamine disodium salt; 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 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
CH$ NAME UDP-GalNAc
CH$ NAME UDP-N-acetylgalactosamine
CH$ NAME Uridine diphospho-2-acetamido-2-deoxy-D-galactose
CH$ NAME [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Nucleotide
CH$ COMPOUND_CLASS CLASS3 Uridine phosphate
CH$ FORMULA C17H27N3O17P2
CH$ EXACT_MASS 607.35
CH$ LINK CAS 7277-98-7
CH$ SMILES CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CH$ IUPAC InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1/f/h18-19,29,31H
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 606.07377
PK$ NUM_PEAK 8
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
78.9606
1478
439
96.9706
497.4
147
158.9267
1387
412
272.9594
704.4
209
282.0409
602.7
179
384.9871
849.3
252
402.9978
413.4
122
606.0738
3362
999

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