ACCESSION: MSBNK-MetaboLights-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$LINK: CHEBI 16704
CH$LINK: KEGG C00299
CH$LINK: PUBCHEM CID:6029
CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID40891555

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
//