ACCESSION: MSBNK-RIKEN-PR100711
RECORD_TITLE: UDP-xylose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: UDP-xylose
CH$NAME: UDP-Xly
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₄H₂₂N₂O₁₆P₂
CH$EXACT_MASS: 536.04446
CH$SMILES: O=C(C=3)NC(=O)N(C3)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OC(O2)C(O)C(O)C(O)C2)1
CH$IUPAC: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
CH$LINK: CAS 3616-06-6
CH$LINK: CHEMSPIDER 18152
CH$LINK: KEGG C00190
CH$LINK: PUBCHEM CID:23724459
CH$LINK: INCHIKEY DQQDLYVHOTZLOR-OCIMBMBZSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 535.03666
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00g0-9338060000-15b4baae2a1370599357
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.9604 1510 724
  96.9706 966.7 463
  111.0208 256.7 123
  138.9814 110.7 53
  150.9810 108.7 52
  158.9264 467.7 224
  174.9811 45.94 22
  192.9918 66.92 32
  211.0032 409.5 196
  272.9583 194.4 93
  280.0250 115.2 55
  290.9695 122.7 59
  305.0214 60.39 29
  323.0301 2084 999
  384.9874 189.2 91
  535.0367 1657 794
//