ACCESSION: MSBNK-NAIST-KNA00800
RECORD_TITLE: CDP; 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
CH$NAME: CDP
CH$NAME: Cytidine 5'-diphosphate
CH$NAME: Cytidine diphosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H15N3O11P2
CH$EXACT_MASS: 403.01818
CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
CH$IUPAC: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS
63-38-7
CH$LINK: CHEBI
17239
CH$LINK: KEGG
C00112
CH$LINK: NIKKAJI
J150.290E
CH$LINK: PUBCHEM 3412
CH$LINK: INCHIKEY
ZWIADYZPOWUWEW-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 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 6.966012 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 402.009583
PK$SPLASH: splash10-0udi-0101900000-cce6e69087332b6d3e1f
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
110.035980 19962.041016 7
111.008667 2032.957642 1
114.951622 1826.987915 1
134.047025 2456.001465 1
138.970357 3664.673584 1
138.979953 3230.545898 1
150.979747 2055.892822 1
158.915318 1462.154297 1
158.918724 4351.316406 2
158.921752 7663.185059 3
158.925159 331569.875000 115
158.927430 5249.596680 2
158.928566 6627.962402 2
158.931216 2248.000732 1
160.841743 9650.433594 3
160.929262 2316.950195 1
162.838737 10069.261719 3
164.835565 2486.759033 1
167.011163 9321.060547 3
171.002464 2585.241699 1
171.006266 105082.171875 36
171.010069 1874.063110 1
172.009006 1759.718140 1
173.008982 5649.171875 2
174.917641 1602.697754 1
174.979722 9050.690430 3
176.935406 7649.259766 3
184.367265 2183.522949 1
184.875804 2857.803223 1
186.865012 3733.865479 1
186.873699 1502.996460 1
188.861978 1596.465088 1
191.015261 2098.803467 1
191.019252 100855.796875 35
191.023741 2285.396240 1
192.022763 7918.227051 3
192.990127 6775.271484 2
194.926860 1844.074341 1
197.021363 10453.396484 4
199.036757 5639.170898 2
211.000652 2785.639893 1
216.908485 1884.744507 1
229.047572 2156.434570 1
232.932852 5328.787598 2
238.862275 3692.182861 1
243.016799 1958.655884 1
245.042037 9090.763672 3
250.972017 3000.791748 1
254.945723 2119.866943 1
256.873140 6600.765137 2
260.901582 5161.830566 2
261.027426 2344.537354 1
266.831285 1604.603271 1
268.972806 30934.996094 11
272.864948 1743.497192 1
272.956090 45893.867188 16
272.960350 1912.747925 1
273.959953 2532.322998 1
279.037778 2043.916382 1
280.873222 2491.301514 1
286.022871 2320.697510 1
290.967251 11017.382813 4
292.810118 1614.753540 1
294.887604 1807.116089 1
304.033673 46689.683594 16
304.037680 1690.931519 1
305.036724 3781.531738 1
310.820744 1865.382202 1
312.889191 1778.994751 1
312.898602 3279.554932 1
312.948802 2830.324463 1
322.043400 57975.730469 20
322.048859 1834.446899 1
322.892371 1593.774170 1
323.046990 5406.432617 2
338.987934 2282.063721 1
340.994318 4570.908691 2
343.018568 24341.376953 8
343.994060 3517.140869 1
344.886577 1645.878662 1
346.054849 2170.557373 1
352.893756 2987.190918 1
359.003875 13619.693359 5
365.001195 6845.395996 2
369.034172 1875.586792 1
380.985463 1503.912109 1
383.974430 1857.567017 1
383.981538 1563.742798 1
383.990068 2856.048340 1
384.000019 271874.500000 94
384.012814 3450.934570 1
384.022767 1555.462524 1
385.002835 21785.433594 8
386.003852 4279.971680 1
386.015315 1825.564819 1
386.935430 4498.573242 2
401.588042 3366.214355 1
401.840557 1476.087036 1
401.855776 1650.056274 1
401.869474 8833.397461 3
401.919707 1942.486694 1
401.924274 1647.376587 1
401.928841 2292.938965 1
401.934930 1820.022095 1
401.939498 3439.270752 1
401.950155 3356.859863 1
401.956245 5783.400391 2
401.962335 2980.702637 1
401.969948 7992.485840 3
401.977562 3497.493164 1
401.983652 20807.353516 7
401.997357 39481.140625 14
402.009540 2888551.250000 999
402.017154 44039.843750 15
402.023246 39038.269531 14
402.033906 17702.898438 6
402.043044 4480.589355 2
402.047614 9206.798828 3
402.062845 4223.311035 1
402.071984 1468.020142 1
402.078077 3663.823242 1
402.087216 2120.968750 1
402.096356 2293.371826 1
402.117684 1865.219604 1
402.126825 2022.447144 1
402.149678 9156.018555 3
402.430176 2693.474121 1
402.985938 2012.091187 1
402.999694 4291.213379 1
403.013451 260512.750000 90
403.027208 3348.334229 1
404.013456 49880.996094 17
405.017187 4662.184570 2
408.010441 3758.002441 1
412.923338 1948.137085 1
417.055213 2164.464111 1
423.992266 69599.015625 24
424.995258 5801.826660 2
426.021747 11082.633789 4
427.023617 1460.220581 1
439.966046 1506.443848 1
443.979009 3797.927734 1
455.929594 10564.190430 4
459.967701 6922.429199 2
461.942184 6006.368652 2
461.966570 1609.931763 1
462.939842 4374.257324 2
463.936959 76598.171875 26
464.941090 2892.236572 1
465.933282 4140.420898 1
469.997504 2248.193359 1
472.931498 5390.014160 2
475.934244 1729.598755 1
481.976183 1989.123169 1
485.963019 2758.432861 1
488.900929 1471.377075 1
489.911421 1833.800903 1
490.898333 14052.057617 5
491.906780 24098.865234 8
492.895596 5458.234863 2
492.910068 2611.461182 1
493.901912 7792.630859 3
496.933142 1525.990234 1
499.914219 5511.011230 2
499.977578 13138.585938 5
500.927288 12625.420898 4
501.934942 4466.900391 2
503.957255 2762.307373 1
509.943565 4154.760742 1
521.958929 5038.507813 2
525.894454 2039.585327 1
526.873294 2967.352539 1
527.200182 1543.820923 1
529.888484 2110.008301 1
534.887482 4040.373535 1
535.896236 3994.707031 1
535.959525 1563.506714 1
537.974186 1578.864258 1
543.892633 3343.066162 1
549.865435 1463.005127 1
552.898624 1888.568481 1
553.897204 1922.775269 1
561.913682 2198.388672 1
562.167940 3359.970703 1
564.165187 3596.595703 1
574.024366 63069.566406 22
575.028642 5130.628906 2
596.004900 29296.892578 10
597.009556 2084.190674 1
597.980837 3576.753662 1
600.038810 1588.319092 1
611.971543 3568.354248 1
615.943583 1790.463257 1
616.021569 2015.698120 1
617.941218 22585.398438 8
617.987655 4276.791016 1
618.943682 2047.603149 1
620.018584 12138.344727 4
622.021438 1619.411865 1
626.936272 3544.514648 1
627.942875 5488.395020 2
638.027928 4013.684082 1
639.919908 2907.792480 1
648.058577 2451.292236 1
662.911773 1522.344116 1
685.901133 1636.620239 1
742.068353 13201.919922 5
743.069983 1852.220825 1
746.037021 3621.461670 1
766.105670 5387.351074 2
768.020214 2345.748535 1
799.958634 1836.561401 1
805.026695 80498.703125 28
806.033115 9385.351563 3
807.032760 3180.316162 1
808.116724 8985.730469 3
809.120249 1546.175049 1
819.019963 1456.163330 1
827.009127 12253.262695 4
828.012046 2033.780884 1
828.985224 1485.509155 1
848.945570 5071.672363 2
848.992305 1464.260986 1
857.937646 4809.437500 2
858.945048 6997.458496 2
866.957592 3060.502197 1
880.926977 2772.233398 1
902.994187 2032.429321 1
905.980119 2114.683838 1
977.040829 6278.130371 2
1005.969235 14142.670898 5
1006.976678 1981.568726 1
1105.965432 18901.046875 7
1106.966746 5129.239746 2
1155.955800 2728.972900 1
1165.985321 7074.264160 2
1166.993939 1535.689209 1
1182.973150 1671.346802 1
1205.956640 9834.172852 3
1206.962121 1875.522339 1
1255.953397 9927.657227 3
1256.954705 3945.853516 1
1257.948782 3702.216797 1
1265.978062 17468.771484 6
1266.982865 5478.176758 2
1282.971940 5600.091797 2
1305.962819 1626.778809 1
1355.939238 7444.339844 3
1356.939715 1870.124878 1
1365.974981 14434.509766 5
1366.977040 3786.639648 1
1382.966749 5013.276855 2
1455.936047 2005.533325 1
1456.944164 1911.064331 1
1465.969084 8667.369141 3
1466.966411 3166.384277 1
1482.955151 2857.395996 1
//
