ACCESSION: MSBNK-NAIST-KNA00692
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 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and NAD+ (exact mass = 663.10912) 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 5.446143 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 540.053894
PK$SPLASH: splash10-0006-0190172001-4ca783f5032ac1d04334
PK$NUM_PEAK: 379
PK$PEAK: m/z int. rel.int.
108.033119 2622.781250 1
109.029842 6408.827148 1
109.037156 3040.349854 1
109.038877 3240.656738 1
109.041028 201562.500000 39
109.042964 4632.454590 1
110.036279 71794.273438 14
110.044130 5966.591309 1
112.985735 40952.539063 8
122.037373 11570.173828 2
124.007380 8160.251465 2
133.014296 13410.049805 3
134.047155 28589.134766 6
135.045232 35509.441406 7
139.007027 8036.193848 2
150.056055 3910.977295 1
152.046464 67864.335938 13
153.049576 2902.204590 1
158.925325 60134.414063 12
174.979931 11450.901367 2
179.034665 7882.043457 2
192.990906 13175.540039 3
196.014002 3407.321533 1
196.049263 4326.449219 1
196.052375 8802.897461 2
196.057043 17027.005859 3
196.061192 883731.750000 172
196.066379 15559.880859 3
196.069491 8666.301758 2
196.072603 3119.624512 1
196.074678 4304.937012 1
196.108918 3267.941895 1
197.064500 68877.601563 13
198.065523 3511.352051 1
199.072070 4220.405273 1
208.061445 6874.622070 1
211.000984 38861.289063 8
232.037829 4371.226074 1
241.881042 6677.862793 1
242.012581 15915.370117 3
242.023251 3225.475586 1
242.036056 4109.203125 1
242.038190 3701.968506 1
242.043170 3284.246094 1
242.044593 3945.643311 1
242.046728 3464.737793 1
242.048862 3331.038574 1
242.051708 6350.448730 1
242.054554 3484.021240 1
242.055977 5147.738281 1
242.060957 15351.689453 3
242.065938 36368.691406 7
242.071631 64656.613281 13
242.078035 3989445.250000 775
242.084439 68452.140625 13
242.086574 8294.299805 2
242.089421 37238.281250 7
242.093691 11291.954102 2
242.095826 18376.439453 4
242.098673 6781.660645 1
242.102943 6454.059082 1
242.105790 4021.620850 1
242.107213 2857.829834 1
242.110060 5025.933594 1
242.112907 3769.916260 1
242.115754 2822.073486 1
242.118601 5144.097656 1
242.121448 2853.912598 1
242.134261 2776.427979 1
242.143515 15601.071289 3
242.167009 2602.675293 1
242.274556 7032.335449 1
243.061605 6984.769531 1
243.068764 3281.509766 1
243.075208 14547.042969 3
243.080936 350408.000000 68
243.087381 5076.350586 1
243.092393 3183.318604 1
244.081438 26409.097656 5
245.085229 3686.390625 1
254.946176 3868.393799 1
259.022108 3583.018555 1
264.048921 5203.342285 1
272.949778 2813.179199 1
272.957446 188496.968750 37
272.965114 3155.902832 1
273.960461 4578.907715 1
278.047590 2870.980957 1
278.055474 169706.453125 33
279.058560 11641.602539 2
280.052032 50395.175781 10
281.055269 3891.950928 1
287.828679 4602.753906 1
287.999432 11182.073242 2
288.029907 3019.464844 1
288.032678 3037.638672 1
288.049302 4611.639648 1
288.052997 2861.539795 1
288.055768 3462.935547 1
288.059463 9798.307617 2
288.062234 11336.484375 2
288.067776 25712.238281 5
288.076090 48153.726563 9
288.078861 17653.384766 3
288.083480 2992312.000000 581
288.092718 44128.320313 9
288.095490 6289.948730 1
288.098261 24844.423828 5
288.103805 8413.126953 2
288.107500 12426.750977 2
288.116740 4045.070068 1
288.125980 3229.467773 1
288.128752 2871.481934 1
288.136144 4099.123535 1
288.168489 10658.649414 2
288.339544 4867.915039 1
289.080071 17262.535156 3
289.086572 312333.593750 61
289.093072 2901.608643 1
289.095858 4633.018066 1
290.086510 21023.476563 4
290.090244 8235.905273 2
290.966890 3774.531494 1
305.073594 33447.976563 6
306.049428 10798.941406 2
318.094339 5937.209473 1
328.044651 133500.437500 26
329.048253 14263.237305 3
332.109716 23804.591797 5
333.112517 3691.879883 1
340.045329 17737.929688 3
340.054807 7020.607422 1
342.002566 6376.315430 1
346.055630 102537.390625 20
347.058776 7964.646973 2
350.010383 2758.357178 1
356.070845 29062.078125 6
366.009386 7347.128418 1
367.092627 5946.364258 1
378.897410 3446.406006 1
380.485318 3119.394043 1
386.011971 2753.783691 1
387.968062 3732.427734 1
393.129933 37423.304688 7
394.133268 5630.473633 1
403.147506 3398.180420 1
407.997487 3541.339600 1
408.011501 241253.718750 47
408.025515 3085.670898 1
409.014549 13759.414063 3
426.021226 166283.640625 32
426.968084 3738.071533 1
427.024762 16238.363281 3
428.026828 2866.975098 1
439.117644 3152.681641 1
439.133290 6356.889160 1
439.147199 474241.843750 92
439.155893 3826.640381 1
439.162848 5062.185547 1
439.175019 2882.653809 1
440.150389 88213.734375 17
441.153518 5550.485840 1
485.163895 35423.406250 7
486.166869 6139.102539 1
487.553078 3321.935303 1
489.941511 7754.619629 2
493.149348 2840.912598 1
504.941269 2602.664307 1
507.951549 6736.559082 1
512.609774 7881.682129 2
513.112275 2848.213867 1
514.997175 5619.786621 1
518.894282 5200.307617 1
521.141413 37364.582031 7
522.145327 7784.020020 2
523.138581 9396.694336 2
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531.129831 3176.439697 1
531.150645 7447.561035 1
531.171460 597724.562500 116
531.192277 7282.336914 1
531.206155 3502.006592 1
532.174356 109191.664063 21
533.177768 10414.464844 2
535.001363 2702.396240 1
538.074907 10054.796875 2
539.397887 6336.690430 1
539.836016 14393.840820 3
539.871563 3081.009277 1
539.914224 3589.455811 1
539.923705 4091.037842 1
539.933187 2700.218018 1
539.942668 4647.595703 1
539.949779 2650.920654 1
539.956891 3611.489014 1
539.966373 5623.260254 1
539.975855 3573.777588 1
539.980597 4678.577148 1
539.990079 11549.985352 2
539.997192 14689.151367 3
540.013787 34135.000000 7
540.020900 14731.567383 3
540.035126 59645.437500 12
540.054094 5143967.000000 999
540.075435 59195.644531 11
540.082549 9633.025391 2
540.092035 33499.890625 7
540.106263 10294.451172 2
540.113378 17434.626953 3
540.122864 6001.139648 1
540.127607 4318.738770 1
540.137094 5893.618164 1
540.146581 3475.078369 1
540.151324 2790.190918 1
540.160811 5433.399902 1
540.170299 4020.732178 1
540.179787 2645.794922 1
540.189275 5522.408203 1
540.198763 2916.860596 1
540.217740 2767.782715 1
540.272305 13482.063477 3
540.554753 13378.791016 3
540.709124 4960.246582 1
541.015688 6151.120117 1
541.025198 2713.995850 1
541.037086 11310.545898 2
541.044219 4925.048828 1
541.056107 892212.937500 173
541.072752 6087.667969 1
541.077508 9246.542969 2
541.094153 5711.132324 1
542.058527 135421.734375 26
543.061345 13214.338867 3
547.955018 3559.626953 1
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549.134674 3328.196045 1
558.064941 5575.552246 1
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663.049663 2780.667725 1
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905.160485 9022.745117 2
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906.190373 296026.062500 57
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1125.759297 3038.169434 1
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//
