ACCESSION: MSBNK-RIKEN-PR100619
RECORD_TITLE: Uridine 5'-diphospho-N-acetylgalactosamine; LC-ESI-QTOF; MS2; CE:30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-05cr-5796100000-28a7cdf50cd872a70c19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.9601 1496 762
  96.9703 783.6 399
  111.0202 576.3 294
  158.9255 1835 935
  174.9803 202.1 103
  176.9357 649.5 331
  211.0011 110.8 56
  260.9576 244 124
  264.0282 196 100
  272.9575 1961 999
  282.0391 1203 613
  300.0496 227.8 116
  305.0194 383.9 196
  323.0296 451 230
  362.0054 290.7 148
  384.9845 1423 725
  402.9949 522.6 266
  606.0738 119.6 61
//