ACCESSION: MSBNK-NAIST-KNA00620
RECORD_TITLE: Cytidine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 S-Adenosyl-L-homocysteine (exact mass = 384.12159) 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 NEGATIVE
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 5.446722 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 242.077789
PK$SPLASH: splash10-000f-0090010000-385026ce51c145e56b09
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
107.036534 2059.497070 1
108.033041 5992.053223 1
109.037506 3590.486084 1
109.039012 9372.237305 2
109.039873 6052.802734 2
109.040948 304040.656250 76
109.042239 4292.522461 1
109.042884 9930.597656 2
109.044821 3578.042236 1
110.034235 2327.523926 1
110.036198 87871.312500 22
110.037943 3684.422363 1
110.044267 7717.095703 2
111.039388 2498.518311 1
112.983832 2596.805908 1
112.985875 84699.273438 21
112.987917 2859.704102 1
134.044679 3609.739014 1
134.047318 98168.046875 24
134.049957 2716.760010 1
135.050437 3807.307861 1
139.007197 3165.822266 1
146.938473 4065.177002 1
152.043474 2116.752441 1
152.046662 70882.945313 18
153.049776 3988.351807 1
158.925538 8154.749023 2
162.893321 2779.402832 1
173.118237 2406.328369 1
174.956110 10574.253906 3
190.928006 6297.272949 2
199.072306 5111.632324 1
211.001231 4701.648438 1
241.769076 2134.977051 1
241.881332 7365.341797 2
241.997223 2431.083496 1
242.007181 2072.410400 1
242.012160 10344.543945 3
242.017139 2985.656250 1
242.028521 2288.622314 1
242.031366 5499.517578 1
242.035635 4972.374023 1
242.038481 2310.904541 1
242.041326 2118.245117 1
242.044883 6252.351074 2
242.047018 4274.017578 1
242.049864 4488.563477 1
242.054133 12746.105469 3
242.059825 15039.034180 4
242.061959 7295.652344 2
242.064805 31108.515625 8
242.071209 89050.968750 22
242.074056 44264.835938 11
242.077614 4010213.000000 999
242.084018 94873.203125 24
242.090423 39076.937500 10
242.094693 12934.784180 3
242.096828 14987.813477 4
242.101098 10219.834961 3
242.110350 6930.492676 2
242.112486 3251.023438 1
242.116044 2412.590820 1
242.118891 4027.359131 1
242.121027 4341.644531 1
242.123162 4392.016602 1
242.125298 3569.124023 1
242.143806 9876.178711 2
242.149501 2184.448242 1
242.159468 2202.471436 1
242.274846 7196.615723 2
242.386742 2040.357910 1
243.074785 31804.400391 8
243.081229 341980.250000 85
243.087673 7612.593262 2
243.093402 3417.043945 1
244.077409 2599.523193 1
244.081732 27297.343750 7
245.084800 2227.513916 1
248.059033 3341.083252 1
266.103169 2138.061523 1
272.956942 12173.447266 3
278.047067 3468.155273 1
278.050571 2116.922119 1
278.054951 201857.062500 50
278.062835 3796.995361 1
279.058034 12635.088867 3
280.051501 48679.785156 12
281.054735 2600.203613 1
287.035420 2097.550049 1
287.828116 5504.187988 1
287.998868 7359.880859 2
288.023801 4282.275879 1
288.029342 3524.560303 1
288.040425 4333.800293 1
288.043196 2300.248535 1
288.053356 8910.666016 2
288.059822 11445.970703 3
288.063517 4773.096191 1
288.068135 22666.130859 6
288.075525 62573.480469 16
288.083839 3079444.250000 767
288.092154 67249.984375 17
288.095849 9544.501953 2
288.099544 27056.693359 7
288.105088 8891.553711 2
288.108783 9856.987305 2
288.114327 6814.889648 2
288.119871 2179.600586 1
288.125415 4344.581055 1
288.136503 2680.661377 1
288.140199 3069.556885 1
288.142972 2620.058594 1
288.145744 2317.460205 1
288.168848 7211.548340 2
288.338978 4465.057129 1
289.072074 2698.984131 1
289.077645 3404.156738 1
289.081359 15816.803711 4
289.086931 325423.250000 81
289.095289 7144.976074 2
289.102719 2604.343750 1
290.086870 27464.029297 7
290.090604 5298.318848 1
290.967251 2326.541748 1
298.012972 3486.699463 1
305.072962 35714.007813 9
306.077118 3013.474854 1
318.093665 5510.445313 1
322.044492 2041.982666 1
328.045066 8738.895508 2
330.051221 2785.894531 1
330.094274 5171.316895 1
332.110138 64760.281250 16
333.112941 7202.402344 2
340.045765 20276.130859 5
340.055243 6416.001465 2
342.003002 23893.277344 6
343.006566 2053.232422 1
346.041471 2189.688232 1
346.054849 33946.324219 8
347.059211 2100.584229 1
348.104761 2081.949707 1
350.010818 8456.454102 2
356.071282 70442.289063 18
357.073701 5680.388184 1
358.047077 5029.918945 1
372.044627 2978.171387 1
381.969433 3216.743652 1
382.092169 3601.550537 1
383.005365 3226.416748 1
383.091765 3266.937500 1
383.101681 6960.551270 2
383.114432 410579.343750 102
383.122933 3581.715820 1
383.127183 7128.426758 2
383.138518 3020.094238 1
384.116623 53331.578125 13
384.968583 3593.580322 1
385.109900 12461.428711 3
385.968034 2817.684082 1
386.012449 4597.497559 1
387.000148 4702.474609 1
387.968542 4501.588379 1
388.007527 5665.542969 1
398.077689 3584.241455 1
402.011062 11834.613281 3
403.555105 3361.471924 1
405.095737 3719.635254 1
408.011998 22106.908203 6
426.021747 23364.966797 6
451.101533 5664.977539 1
452.089683 3145.446045 1
483.039476 3050.892578 1
485.164530 32483.546875 8
486.167505 5646.372559 1
493.147921 3686.628418 1
498.042138 2110.066895 1
507.554453 2650.026611 1
509.122172 32925.917969 8
510.126367 5583.861816 1
519.312781 2132.744385 1
521.139813 49745.941406 12
521.614395 6942.875000 2
522.143722 7644.933105 2
523.136970 14158.600586 4
527.131579 2171.838623 1
529.946101 12160.739258 3
531.109674 2146.689941 1
531.132799 4465.622559 1
531.148988 10868.448242 3
531.169803 779096.937500 194
531.183681 6520.495117 2
531.190620 12292.470703 3
531.209124 5293.375000 1
532.172693 155449.046875 39
533.173774 18389.677734 5
534.079729 2199.634521 1
535.308425 4745.928223 1
536.079100 2722.020020 1
538.075571 49638.375000 12
539.076808 7710.751953 2
540.033420 2335.858154 1
540.054760 184472.750000 46
540.076101 2917.804443 1
541.056774 24703.609375 6
542.059195 4030.321533 1
547.091574 3508.185791 1
547.958116 7917.775391 2
548.159312 8203.712891 2
553.151702 3175.979736 1
555.128233 6230.519531 2
557.080597 7586.627930 2
558.063134 132795.937500 33
558.080570 2190.864014 1
558.900960 2650.446289 1
559.068252 15168.422852 4
560.068576 2628.364990 1
563.302871 15696.581055 4
564.306988 2052.287354 1
573.090105 2477.737549 1
573.632218 7930.509766 2
574.136111 3907.710205 1
575.085960 26488.599609 7
575.195409 6292.137207 2
575.951981 2086.876221 1
576.090412 4722.653809 1
582.021519 2873.650146 1
583.131988 4760.550781 1
585.089656 5980.791504 1
599.156710 14067.706055 4
620.021501 5542.964355 1
626.198449 45015.839844 11
627.203275 8335.847656 2
643.155644 2504.713379 1
662.103123 159543.468750 40
663.105295 32385.826172 8
664.106511 3627.683105 1
684.082259 2103.356689 1
695.174493 4413.269043 1
728.248157 8695.740234 2
742.068353 5752.613770 1
752.207818 8582.044922 2
764.226216 9661.439453 2
764.701423 2325.891357 1
765.233062 2617.135254 1
766.221863 3544.805664 1
770.172067 3810.398193 1
771.170459 3122.410400 1
772.166741 41479.804688 10
773.030935 4478.921875 1
773.169016 12857.000000 3
774.156966 3072.994141 1
774.177314 2925.978271 1
774.254644 151889.093750 38
774.291278 2043.826416 1
775.256910 32964.136719 8
776.261124 7147.587891 2
781.158938 3796.712646 1
782.170511 3366.290527 1
791.241812 3374.259766 1
817.220592 2332.853516 1
842.242008 7502.946289 2
869.286856 13869.578125 3
870.290065 5813.552246 1
905.187226 28259.521484 7
906.191389 9636.903320 2
907.197224 2418.428467 1
938.765969 2194.921875 1
1005.975263 5483.378418 1
1015.249871 7466.122559 2
1016.252929 3319.081055 1
1085.328846 4160.990234 1
1105.972380 7559.519531 2
1112.372182 4365.721191 1
1148.279382 16367.633789 4
1149.279831 8296.573242 2
1150.274217 2633.646240 1
1165.992843 6157.547363 2
1205.956640 3450.246094 1
1237.424977 2497.622559 1
1260.422230 7524.144531 2
1261.437352 5392.079102 1
1265.986573 15553.316406 4
1266.974344 3001.730713 1
1328.414784 2450.043213 1
1333.966349 3107.781982 1
1365.974981 10262.689453 3
1366.977040 2317.645996 1
1433.978520 3123.557861 1
1465.969084 4936.725586 1
//
