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MassBank Record: MSBNK-RIKEN-PR100710

UDP-beta-L-rhamnose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100710
RECORD_TITLE: UDP-beta-L-rhamnose; 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$NAME: UDP-beta-L-rhamnose
CH$NAME: UDP-Rha
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C15H24N2O16P2
CH$EXACT_MASS: 550.06011
CH$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)C(C)2)1
CH$IUPAC: InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
CH$LINK: CAS 1955-26-6
CH$LINK: CHEMSPIDER 167268
CH$LINK: KEGG C02199
CH$LINK: PUBCHEM CID:23724469
CH$LINK: INCHIKEY DRDCJEIZVLVWNC-SLBWPEPYSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 549.0523
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052b-5614390000-8207db0554e68840adca
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9601 250.4 504
  96.9700 71.26 143
  111.0200 99.27 200
  158.9256 248.2 499
  174.9791 15.19 31
  176.9365 17.18 35
  211.0000 14.51 29
  225.0176 12.57 25
  272.9575 82.38 166
  305.0035 51.78 104
  323.0289 101.2 204
  384.9846 92.21 185
  402.9948 166.7 335
  549.0523 496.8 999
//

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