ACCESSION: MSBNK-NAIST-KNA00213
RECORD_TITLE: CDP; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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 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 6.916023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 404.024384
PK$SPLASH: splash10-0ukc-0912400000-62a3548ad3ea983f9b5f
PK$NUM_PEAK: 631
PK$PEAK: m/z int. rel.int.
100.110334 1785.081787 1
100.111848 251049.468750 101
100.113740 2766.362549 1
101.095891 15859.768555 6
101.115093 3051.742920 1
102.012921 12293.211914 5
102.033553 115538.421875 47
102.054582 4310.940918 2
102.091007 10391.766602 4
102.535519 5347.545898 2
103.074792 2441.638672 1
103.086455 2291.077637 1
107.069996 23745.787109 10
109.022163 3035.682617 1
109.978779 2600.569092 1
110.018002 1707.044678 1
110.019746 170993.515625 69
110.021926 1731.770508 1
110.518193 2185.777588 1
110.521485 6153.911133 2
111.020036 47056.070313 19
111.116655 1558.977051 1
112.017680 8669.159180 4
112.046573 6201.305664 3
112.050382 7210.292969 3
112.999558 3904.927734 2
113.059480 8700.997070 4
113.131950 1261.793701 1
113.963374 32906.390625 13
114.091248 1390.737549 1
114.127396 3949.141113 2
115.016887 3244.701172 1
115.111540 3028.780762 1
115.963743 1250.474609 1
116.021790 1263.490967 1
117.981656 2067.155273 1
117.982624 1308.884033 1
119.063287 1934.313232 1
119.063777 1838.289063 1
120.023390 4185.155762 2
122.963604 5407.791992 2
122.964634 1345.997559 1
123.050960 1451.338379 1
123.053022 2619.325439 1
123.055343 273400.781250 110
123.057664 2775.545410 1
123.116473 1407.207031 1
124.058233 3794.586914 2
127.111528 2472.014160 1
128.106983 54776.121094 22
128.142869 1818.874268 1
129.127203 32321.074219 13
130.007768 60707.929688 25
130.010008 1551.138672 1
130.031851 3985.166992 2
130.049778 1298.404785 1
130.122362 1977.020996 1
130.158817 10828.685547 4
130.491545 7410.282715 3
130.509004 2363.840332 1
132.101607 1607.447510 1
133.067897 1451.566650 1
133.079206 66240.093750 27
134.038966 2631.888672 1
134.081771 1413.668213 1
134.986037 1436.460449 1
135.065165 2986.104492 1
135.074653 1617.239258 1
135.101048 1587.324951 1
136.021355 6361.796387 3
136.061516 9392.835938 4
137.132305 110308.562500 45
137.996900 1721.073242 1
138.135712 1728.403076 1
138.494895 3681.322510 1
139.147692 1309.894043 1
139.982008 1699.124268 1
140.010480 22561.777344 9
141.127367 1258.686035 1
141.958490 74705.023438 30
142.122524 5270.138184 2
143.039341 106709.890625 43
143.106899 1447.217529 1
143.142799 7038.833008 3
144.023805 1992.479980 1
144.138466 1386.052734 1
147.094541 2885.820313 1
148.018461 2788.148438 1
149.002633 2282.379150 1
149.018781 4330.062500 2
149.020499 2032.662598 1
149.023248 312698.218750 126
149.026341 2451.917969 1
149.028746 1739.472168 1
149.044898 1462.486572 1
149.952594 2128.791260 1
150.026498 13100.424805 5
151.004858 2456.824951 1
151.035005 2464.027344 1
151.096379 45400.625000 18
152.002731 1447.220215 1
153.075613 8928.370117 4
153.127139 2709.864502 1
153.997692 13951.392578 6
153.999136 1951.284424 1
154.990068 31225.457031 13
155.106762 1451.115723 1
155.142891 98603.539063 40
156.146006 2892.376709 1
157.122047 1713.220703 1
157.158510 1396.391602 1
158.002927 179531.609375 72
158.005178 1364.444580 1
158.093375 2293.499756 1
158.096379 100236.890625 40
158.961247 24929.525391 10
159.006305 2967.187744 1
159.099890 3108.740479 1
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159.968813 2417.512695 1
161.110293 6303.423828 3
162.033933 1519.331543 1
162.998158 1472.162109 1
163.112208 2241.230469 1
163.126375 2218.247559 1
163.129523 2392.045898 1
163.132671 373321.718750 151
163.136607 3326.207275 1
163.138969 1674.688965 1
164.040046 2441.219238 1
164.136124 15549.680664 6
166.112354 1586.586670 1
167.012934 8555.952148 3
167.033727 55085.152344 22
168.013372 45725.667969 18
168.036822 1239.891846 1
168.123257 2618.631348 1
169.013696 1385.899658 1
169.977345 1493.257324 1
170.010418 1651.721680 1
170.096285 110626.117188 45
170.501365 1437.555176 1
170.931107 1376.379883 1
171.034572 5049.442383 2
171.100077 3416.972412 1
171.109801 4424.471680 2
171.122485 1396.090820 1
171.129250 2098.470215 1
171.130941 1681.393555 1
171.134324 2384.503418 1
171.136016 1275.435791 1
171.138976 90545.757813 37
171.141090 5354.603516 2
171.142359 6584.067383 3
171.143628 4369.221680 2
171.145742 12421.501953 5
171.149125 1609433.625000 650
171.152932 14346.589844 6
171.154201 5050.076172 2
171.155892 8151.320313 3
171.158007 1752.708496 1
171.159699 3155.233154 1
171.161391 1877.650879 1
171.163506 1942.057861 1
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171.188464 4618.844727 2
171.265911 2394.723145 1
171.367561 1526.847656 1
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172.976690 52320.640625 21
173.029987 2697.625000 1
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173.116862 2008.432861 1
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174.121942 1665.511230 1
174.124112 3796.676270 2
174.127584 515628.406250 208
174.131490 4022.950684 2
174.134528 2679.973145 1
174.952951 9080.382813 4
175.035155 4009.934570 2
175.089843 78424.406250 32
175.095970 1792.303711 1
175.130548 47165.328125 19
176.012896 4367.203125 2
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177.085173 2013.585693 1
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179.037858 1238.695313 1
179.063653 163891.781250 66
179.090811 1349.942383 1
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180.066718 6329.971191 3
180.137938 2222.658691 1
180.158947 12139.897461 5
180.988981 3294.693359 1
181.058907 2643.858887 1
181.979075 1265.034180 1
181.987885 1564.130859 1
181.992059 1318.018311 1
182.028700 10361.865234 4
182.190238 3174.906982 1
182.981056 1931.909668 1
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182.989471 1338.787842 1
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183.981436 1510.160156 1
183.988035 4185.426758 2
184.464591 1509.573242 1
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185.114619 6525.734375 3
185.117474 1959.940918 1
185.153159 2514.196533 1
186.148401 1743.085205 1
186.184865 57394.531250 23
186.955984 4132.979004 2
186.980611 1625.881348 1
187.113973 1506.122070 1
187.118325 3074.945801 1
187.119775 1782.473145 1
187.122192 6090.179688 2
187.126544 686867.250000 277
187.130895 6682.341797 3
187.133797 3023.427002 1
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//
