MassBank Record: MSBNK-RIKEN-PR100620
ACCESSION: MSBNK-RIKEN-PR100620
RECORD_TITLE: Uridine 5'-diphospho-N-acetylglucosamine; 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$NAME: Uridine 5'-diphospho-N-acetylglucosamine
CH$NAME: UDPAG
CH$NAME: UDP-GlcNAc
CH$NAME: UDP-N-acetylglucosamine
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C17H27N3O17P2
CH$EXACT_MASS: 607.08157
CH$SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
CH$LINK: CAS
528-04-1
CH$LINK: CHEMSPIDER
393240
CH$LINK: KEGG
C00043
CH$LINK: KNAPSACK
C00019358
CH$LINK: PUBCHEM
CID:445675
CH$LINK: INCHIKEY
LFTYTUAZOPRMMI-CFRASDGPSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 606.07377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-5543009000-8a176d160a1f074ab319
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
78.9605 1852 457
96.9710 515.1 127
111.0213 385 95
158.9266 1725 426
176.9374 500.3 124
272.9599 956.5 236
282.0413 987.3 244
323.0320 260.2 64
362.0084 348.8 86
384.9873 1177 291
402.9982 350.4 87
606.0738 4046 999
//