MassBank Record: PR100617



 UDP-D-glucose; 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) \n

ACCESSION: PR100617
RECORD_TITLE: UDP-D-glucose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Uridine 5'-diphospho-D-glucose CH$NAME: UDPG CH$NAME: UDP-Glc CH$NAME: UDP-glucose CH$NAME: UDP-glucopyranoside CH$NAME: UDP-D-glucose CH$COMPOUND_CLASS: Nucleotide-carbohydrates CH$FORMULA: C15H24N2O17P2 CH$EXACT_MASS: 566.05502 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2N(C=3)C(=O)NC(=O)C3 CH$IUPAC: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 CH$LINK: CAS 133-89-1 CH$LINK: CHEMSPIDER 8308 CH$LINK: KAPPAVIEW KPC01069 CH$LINK: KEGG C00029 CH$LINK: KNAPSACK C00001514 CH$LINK: PUBCHEM CID:8629 CH$LINK: INCHIKEY HSCJRCZFDFQWRP-JZMIEXBBSA-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$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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 CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 565.04722 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0100-9338060000-cf68946745e51f64bdea PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 78.9606 2326 730 96.9708 1449 455 111.0213 362.2 114 138.9813 190.1 60 150.9811 172.3 54 158.9265 724.1 227 211.0032 364.1 114 241.0141 648.1 203 272.9597 322.6 101 280.0260 196.6 62 320.9821 194.3 61 323.0308 3184 999 384.9876 317.8 100 565.0472 2811 882 //