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
//