ACCESSION: MSBNK-NAIST-KNA00292
RECORD_TITLE: Cytidine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Cytidine (exact mass = 243.08552) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: Cytidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₃N₃O₅
CH$EXACT_MASS: 243.08552
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
CH$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$LINK: CAS 65-46-3
CH$LINK: CHEBI 17562
CH$LINK: KEGG C00475
CH$LINK: NIKKAJI J4.837B
CH$LINK: PUBCHEM 3758
CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID60891552

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.459383 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 244.093002

PK$SPLASH: splash10-0006-0590200000-a41dd9f6d392ad8fd038
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  112.029773 101708.289063 1
  112.047021 134421.343750 1
  112.048589 445747.218750 3
  112.050382 28936448.000000 223
  112.052174 563287.750000 4
  112.053518 113720.242188 1
  112.053966 127289.625000 1
  112.054863 90081.531250 1
  112.071220 107802.437500 1
  113.047219 148873.203125 1
  113.053577 798698.375000 6
  123.055343 1746973.000000 13
  136.061516 84083.523438 1
  139.038934 106582.632813 1
  152.070362 757970.750000 6
  162.076016 1273028.250000 10
  171.149125 518896.875000 4
  174.127584 307597.343750 2
  181.049704 791679.750000 6
  187.126060 77029.648438 1
  194.117984 566448.375000 4
  196.060913 103912.156250 1
  198.027369 114217.375000 1
  198.063693 81212.914063 1
  198.067905 189861.234375 1
  198.071590 514418.656250 4
  198.072643 469695.687500 4
  198.076329 43462708.000000 335
  198.080542 675783.000000 5
  198.084754 157518.000000 1
  198.086334 126333.117188 1
  198.124781 114048.046875 1
  199.079528 3884238.000000 30
  200.080210 147009.328125 1
  210.075901 71010.375000 1
  222.112313 129513.968750 1
  224.127985 341532.156250 3
  237.075208 90199.078125 1
  242.990493 107780.125000 1
  243.713994 100516.968750 1
  243.893756 159113.812500 1
  243.966436 123022.351563 1
  244.026187 302540.531250 2
  244.043469 65667.585938 1
  244.056431 114506.101563 1
  244.060752 68894.492188 1
  244.063633 103142.867188 1
  244.066514 104841.617188 1
  244.067954 134938.140625 1
  244.070115 81067.328125 1
  244.072275 141713.921875 1
  244.075877 223773.031250 2
  244.078037 149003.203125 1
  244.081639 519710.750000 4
  244.086681 1394709.375000 11
  244.088121 1351173.750000 10
  244.093164 129545976.000000 999
  244.098926 1828991.125000 14
  244.104689 417323.531250 3
  244.106850 326375.250000 3
  244.109011 112373.453125 1
  244.111173 174550.671875 1
  244.112613 140883.296875 1
  244.115495 80524.398438 1
  244.116936 164922.062500 1
  244.121259 107054.468750 1
  244.122700 95745.109375 1
  244.124140 83201.140625 1
  244.128463 110213.929688 1
  244.131345 70417.601563 1
  244.139991 65226.777344 1
  244.159447 329390.562500 3
  244.219269 131104.093750 1
  244.292095 169445.296875 1
  244.472496 121036.804688 1
  245.088808 111944.468750 1
  245.090982 240949.625000 2
  245.095331 12628796.000000 97
  245.101129 172665.750000 1
  245.202632 113541.085938 1
  246.095661 590537.000000 5
  246.098578 160374.593750 1
  251.427415 90474.140625 1
  332.562408 2600346.500000 20
  333.062421 351312.906250 3
  391.282894 158128.453125 1
  395.142987 136894.421875 1
  414.233238 74095.859375 1
  441.159953 1236055.000000 10
  442.162777 175344.968750 1
  487.145866 84259.062500 1
  487.160083 209260.609375 2
  487.164145 205395.593750 2
  487.178362 29401000.000000 227
  487.194611 310069.375000 2
  488.181230 5565472.500000 43
  489.183112 337317.656250 3
  634.369176 73727.398438 1
  664.086810 72690.062500 1
  664.115903 8315648.500000 64
  664.141765 90731.820313 1
  665.119170 1483413.625000 11
  666.121465 201933.640625 2
  762.649482 83088.390625 1
  763.150980 70132.773438 1
  763.652974 67943.625000 1
  861.184654 259681.656250 2
  862.187976 90207.742188 1
  907.201166 508056.562500 4
  908.208442 156261.875000 1
  1327.228365 353350.406250 3
  1328.233570 164615.125000 1
//