MassBank Record: ML005751



 uridine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML005751
RECORD_TITLE: uridine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 57

CH$NAME: uridine CH$NAME: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H12N2O6 CH$EXACT_MASS: 244.0695 CH$SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 CH$LINK: CAS 58-96-8 CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 243.0626 MS$FOCUSED_ION: PRECURSOR_M/Z 243.0623 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-0w2c-0970000000-e6a764f50c4a9c460396 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0349 C5H4N- 1 78.0349 -0.16 81.022 C4H3NO- 1 81.022 -0.03 82.0299 C4H4NO- 1 82.0298 0.4 83.0138 C4H3O2- 1 83.0139 -0.4 84.0455 C4H6NO- 1 84.0455 0.03 85.0295 C4H5O2- 1 85.0295 0.2 86.0245 C3H4NO2- 1 86.0248 -2.46 89.0244 C3H5O3- 1 89.0244 -0.42 92.0505 C6H6N- 1 92.0506 -0.57 94.0299 C5H4NO- 1 94.0298 0.56 95.0137 C5H3O2- 1 95.0139 -1.4 96.0456 C5H6NO- 1 96.0455 0.86 97.0296 C5H5O2- 1 97.0295 1.41 98.0244 C4H4NO2- 1 98.0248 -4 98.0613 C5H8NO- 1 98.0611 1.96 108.0458 C6H6NO- 1 108.0455 2.8 110.0249 C5H4NO2- 1 110.0248 0.89 111.0199 C4H3N2O2- 1 111.02 -1.09 113.0245 C5H5O3- 1 113.0244 0.82 117.0193 C4H5O4- 1 117.0193 -0.1 120.0455 C7H6NO- 1 120.0455 0.35 122.0247 C6H4NO2- 1 122.0248 -0.1 124.0404 C6H6NO2- 1 124.0404 -0.26 125.0247 C6H5O3- 1 125.0244 2.58 126.0561 C6H8NO2- 1 126.0561 0.14 128.0351 C5H6NO3- 1 128.0353 -1.93 132.0301 C4H6NO4- 1 132.0302 -0.69 134.0247 C7H4NO2- 1 134.0248 -0.24 136.0405 C7H6NO2- 1 136.0404 0.43 138.0199 C6H4NO3- 1 138.0197 1.4 138.0562 C7H8NO2- 1 138.0561 0.78 140.0354 C6H6NO3- 1 140.0353 0.45 152.0355 C7H6NO3- 1 152.0353 1.14 153.0305 C6H5N2O3- 1 153.0306 -0.43 154.0342 CH6N4O5- 1 154.0344 -1.15 154.0511 C7H8NO3- 1 154.051 0.74 164.0355 C8H6NO3- 1 164.0353 1.18 170.0455 C7H8NO4- 1 170.0459 -2.18 182.046 C8H8NO4- 1 182.0459 0.71 183.041 C7H7N2O4- 1 183.0411 -0.98 200.0564 C8H10NO5- 1 200.0564 -0.08 201.0603 C3H11N3O7- 1 201.0602 0.31 243.0621 C9H11N2O6- 1 243.0623 -0.82 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 78.0349 83.2 1 81.022 67.2 1 82.0299 4784.6 87 83.0138 147.7 2 84.0455 322.3 5 85.0295 68.8 1 86.0245 58.7 1 89.0244 96.6 1 92.0505 106.3 1 94.0299 348.4 6 95.0137 92.2 1 96.0456 599.3 10 97.0296 85.8 1 98.0244 66.7 1 98.0613 86.6 1 108.0458 1476.3 27 110.0249 54601.6 999 111.0199 3573.5 65 113.0245 105 1 117.0193 1376.6 25 120.0455 484.6 8 122.0247 2088.3 38 124.0404 955.9 17 125.0247 122.6 2 126.0561 491.3 8 128.0351 194.3 3 132.0301 392.7 7 134.0247 175.3 3 136.0405 68 1 138.0199 846 15 138.0562 671.7 12 140.0354 12386.3 226 152.0355 18292.2 334 153.0305 9219.9 168 154.0342 64.6 1 154.0511 87.2 1 164.0355 547.8 10 170.0455 125 2 182.046 1474.7 26 183.041 110.1 2 200.0564 44743.3 818 201.0603 446.6 8 243.0621 45334.3 829 //