ACCESSION: MSBNK-MetaboLights-ML003151
RECORD_TITLE: cytidine; 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 31

CH$NAME: cytidine
CH$NAME: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃N₃O₅
CH$EXACT_MASS: 243.0855
CH$SMILES: c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
CH$LINK: CHEBI 17562
CH$LINK: KEGG C00475
CH$LINK: PUBCHEM CID:6175
CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N
CH$LINK: CHEMSPIDER 5940
CH$LINK: COMPTOX DTXSID60891552

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 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0782
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$SPLASH: splash10-0a4l-1940000000-c764d3c5062e8e006160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0459 C4H5N2- 1 81.0458 0.47
  82.0299 C4H4NO- 1 82.0298 0.52
  84.0088 C3H2NO2- 1 84.0091 -3.36
  85.0168 C3H3NO2- 1 85.0169 -1.38
  85.0295 C4H5O2- 1 85.0295 -0.51
  91.0302 C5H3N2- 1 91.0302 0.64
  94.0297 C5H4NO- 1 94.0298 -1.25
  95.0252 C4H3N2O- 1 95.0251 0.88
  101.0245 C4H5O3- 1 101.0244 0.52
  107.0249 C5H3N2O- 1 107.0251 -1.83
  108.0332 C5H4N2O- 1 108.0329 2.49
  109.0408 C5H5N2O- 1 109.0407 0.68
  110.0359 C4H4N3O- 1 110.036 -1.05
  121.0408 C6H5N2O- 1 121.0407 0.2
  126.0673 C5H8N3O- 1 126.0673 -0.2
  139.0515 C6H7N2O2- 1 139.0513 1.14
  152.0467 C6H6N3O2- 1 152.0466 0.72
  181.0624 C8H9N2O3- 1 181.0619 2.67
  182.0571 C7H8N3O3- 1 182.0571 -0.25
  199.0724 C8H11N2O4- 1 199.0724 -0.15
  242.0781 C9H12N3O5- 1 242.0782 -0.55
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  81.0459 3173.1 128
  82.0299 43.1 1
  84.0088 34.1 1
  85.0168 38.7 1
  85.0295 46.7 1
  91.0302 2044 82
  94.0297 32.2 1
  95.0252 355.1 14
  101.0245 97.7 3
  107.0249 25.9 1
  108.0332 141.7 5
  109.0408 24610.6 999
  110.0359 2747.6 111
  121.0408 63.3 2
  126.0673 105.5 4
  139.0515 37.4 1
  152.0467 5702.5 231
  181.0624 25.5 1
  182.0571 143.9 5
  199.0724 245.5 9
  242.0781 15776.8 640
//