MassBank Record: KNA00692



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

ACCESSION: KNA00692
RECORD_TITLE: Cytidine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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) 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 0.1%formate-water / 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 2 529.475564 3763.610107 1 529.947752 6195.726563 1 531.129831 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 1 548.158638 5884.647461 1 549.134674 3328.196045 1 558.064941 5575.552246 1 562.036325 13768.448242 3 564.012626 3203.879395 1 573.631517 3036.066162 1 575.085258 6284.742676 1 576.021793 5884.968262 1 583.131278 2973.562500 1 586.060753 3200.750000 1 592.964460 5315.527344 1 593.975110 5213.900879 1 599.155983 2766.520996 1 601.078015 12802.558594 2 601.579481 6698.492188 1 601.981106 3261.526123 1 634.153623 3765.987061 1 634.651741 3234.580078 1 661.806305 4914.756348 1 662.015434 4234.253418 1 662.025088 5048.465820 1 662.034743 2779.887207 1 662.047616 12089.750977 2 662.057271 6103.536621 1 662.076582 21526.898438 4 662.102332 2108850.000000 410 662.121645 14099.661133 3 662.131301 22563.525391 4 662.140958 3266.236572 1 662.153835 12497.186523 2 662.173150 4126.933105 1 662.182808 6724.574219 1 662.195686 2681.905518 1 662.398557 4645.862793 1 662.604744 54448.746094 11 663.049663 2780.667725 1 663.078695 3861.744873 1 663.104503 465852.281250 90 663.123860 3239.619629 1 663.133539 4736.104492 1 663.608057 3812.511963 1 664.105718 47403.703125 9 665.109202 6370.243652 1 672.168079 4201.175781 1 672.668810 3050.548584 1 682.232765 52592.750000 10 683.237139 16434.708984 3 684.084827 3121.011475 1 695.177132 6899.196289 1 695.679530 3482.749756 1 716.020740 3351.143311 1 728.251014 4703.838867 1 730.088698 7561.093262 1 737.127397 3411.135254 1 760.637697 5936.531250 1 761.141299 2803.744629 1 764.229317 3711.072510 1 772.169898 10244.375000 2 774.253745 43088.222656 8 775.260088 12822.421875 2 776.260223 3661.848389 1 783.647133 95753.960938 19 784.111533 2616.607666 1 784.148869 58367.765625 11 784.646936 14986.125977 3 785.149633 6900.946777 1 793.710785 6207.853516 1 794.217991 3984.692139 1 816.716716 5425.470703 1 817.219653 4978.363281 1 859.172409 41953.949219 8 860.177222 11263.370117 2 861.174248 4029.064697 1 905.067881 2673.142090 1 905.098747 6420.336426 1 905.114181 2755.127441 1 905.129615 4275.355957 1 905.150195 9137.347656 2 905.160485 9022.745117 2 905.186211 1171081.250000 227 905.222229 8056.394043 2 905.237666 10693.065430 2 905.268541 6019.123047 1 905.283979 3580.971436 1 905.314856 2765.864990 1 905.695807 15837.662109 3 906.190373 296026.062500 57 906.221297 3023.808350 1 906.236759 3281.875000 1 906.695660 3868.566162 1 907.196207 49429.292969 10 908.193375 6945.942871 1 915.758849 3717.330566 1 925.314805 6078.879883 1 938.265177 4158.667480 1 938.759491 4383.728516 1 993.652524 9583.664063 2 993.664359 9603.107422 2 994.155719 8054.432129 2 994.653371 3940.568604 1 994.665224 3934.917725 1 1026.737517 14867.166016 3 1027.234954 13778.194336 3 1027.726528 4729.242676 1 1027.738977 4555.283203 1 1028.224684 2760.215576 1 1036.799511 3335.093506 1 1059.793004 4089.783936 1 1102.249061 8407.961914 2 1115.194111 4002.349854 1 1116.200943 2672.268555 1 1125.759297 3038.169434 1 1148.270826 181168.671875 35 1148.770882 8500.494141 2 1149.271265 72109.195313 14 1149.315432 2969.859619 1 1150.273011 16748.273438 3 1151.276068 4775.874023 1 1158.833538 2662.530762 1 1181.336266 2615.303467 1 1181.850402 2804.030273 1 1203.167229 4875.343750 1 1236.724975 2598.638428 1 1236.757844 3213.950439 1 1237.242806 6101.862793 1 1265.976780 3505.570557 1 1269.806528 4441.674805 1 1270.302506 4656.491211 1 1270.328168 4247.566406 1 1270.824452 4251.097168 1 1271.329592 2812.821777 1 1325.199396 9970.788086 2 1325.226739 10686.676758 2 1326.229912 6042.479004 1 1345.350181 3399.942871 1 1347.198031 3453.686523 1 1358.299291 2939.655762 1 1365.992715 3467.626221 1 1391.369576 24446.818359 5 1391.859975 3766.117920 1 1392.350634 13171.483398 3 1392.370265 13299.817383 3 1393.352382 4982.786621 1 1393.381862 3985.280518 1 //

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