MassBank Record: KNA00292



 Cytidine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00292
RECORD_TITLE: Cytidine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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
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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 //