MassBank Record: MSBNK-RIKEN-PR100211
ACCESSION: MSBNK-RIKEN-PR100211
RECORD_TITLE: Uridine 5'-diphospho-N-acetylgalactosamine; 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$NAME: Uridine 5'-diphospho-N-acetylgalactosamine
CH$NAME: UDP-GalNAc
CH$NAME: UDP-N-acetylgalactosamine
CH$NAME: Uridine diphospho-2-acetamido-2-deoxy-D-galactose
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
7277-98-7
CH$LINK: CHEMSPIDER
22161
CH$LINK: KEGG
C00203
CH$LINK: PUBCHEM
CID:23724461
CH$LINK: INCHIKEY
LFTYTUAZOPRMMI-NESSUJCYSA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$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 608.08937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udr-1960000000-6ceaa442b144ea3c15f7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
96.0432 11.76 126
98.0603 10.73 115
105.0705 17.42 186
121.0660 12.26 131
126.0564 14.36 154
138.0568 23.88 255
144.0667 31.34 335
168.0670 10.96 117
175.0224 7.621 81
186.0761 38.83 415
204.0888 93.43 999
235.0529 8.119 87
295.0777 9.228 99
355.1045 6.475 69
415.1355 8.053 86
608.0894 4.779 51
727.2400 4.746 51
//