ACCESSION: MSBNK-NAIST-KNA00193
RECORD_TITLE: 3',5'-Cyclic AMP; 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
COMMENT: [Spectral] 3',5'-Cyclic AMP (exact mass = 329.05252) and Guanosine (exact mass = 283.09167) 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: 3',5'-Cyclic AMP
CH$NAME: Cyclic adenylic acid
CH$NAME: Cyclic AMP
CH$NAME: Adenosine 3',5'-phosphate
CH$NAME: cAMP
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H12N5O6P
CH$EXACT_MASS: 329.05252
CH$SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
60-92-4
CH$LINK: CHEBI
17489
CH$LINK: KEGG
C00575
CH$LINK: KNAPSACK
C00001497
CH$LINK: NIKKAJI
J4.811I
CH$LINK: PUBCHEM 3854
CH$LINK: INCHIKEY
IVOMOUWHDPKRLL-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID8040436
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.749348 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 330.059570
PK$SPLASH: splash10-001i-0119000000-d94a34a13521ae3d4692
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
100.111848 161464.125000 4
102.033553 72052.640625 2
110.019746 189912.843750 5
133.078916 24573.037109 1
136.057919 61877.433594 2
136.061516 238711.953125 6
137.132002 43206.589844 1
139.981695 28514.339844 1
141.958171 41727.828125 1
149.022904 137943.031250 4
151.096379 123965.617188 3
152.056549 830296.750000 22
153.059516 21114.416016 1
155.142891 77324.406250 2
158.002552 75916.492188 2
158.096379 44072.648438 1
158.960868 33710.246094 1
162.997765 27897.628906 1
163.132671 196269.562500 5
168.122845 20067.324219 1
170.096285 79020.765625 2
171.137707 27844.908203 1
171.149125 1451372.375000 39
171.151240 23896.232422 1
172.152025 68539.132813 2
173.078147 128410.054688 3
174.127584 606487.437500 16
175.089406 19373.671875 1
175.130548 36956.769531 1
179.063200 116511.289063 3
182.984796 224008.171875 6
186.184865 22587.033203 1
186.955984 48141.949219 1
187.126060 459609.687500 12
190.992536 65819.953125 2
194.116962 18588.494141 1
195.122110 21368.554688 1
199.179842 204633.109375 6
213.005967 127733.648438 3
217.544020 36950.011719 1
220.111991 31742.574219 1
221.027739 50782.433594 1
223.063237 41783.316406 1
225.533317 194818.000000 5
226.035078 28218.500000 1
230.033032 20898.462891 1
232.521632 22223.853516 1
233.174638 55713.500000 2
233.519360 754468.250000 20
234.020972 72805.218750 2
235.504822 47686.378906 1
237.523318 123088.132813 3
269.087828 30834.193359 1
277.200773 29686.167969 1
279.158552 27178.804688 1
282.221186 53635.851563 1
284.015383 25847.343750 1
284.083202 22721.625000 1
284.092246 57745.726563 2
284.099482 6069152.000000 163
284.107622 54387.367188 1
284.113050 19523.687500 1
284.181808 26657.962891 1
285.096126 47370.121094 1
285.102490 600550.125000 16
299.182617 21262.117188 1
307.083094 64186.875000 2
328.327048 30809.640625 1
329.476243 23047.560547 1
329.746388 36113.554688 1
329.865176 27612.025391 1
329.955724 145671.593750 4
329.971573 20096.744141 1
329.986292 19172.896484 1
329.997615 19961.191406 1
330.006673 25401.021484 1
330.008938 21958.601563 1
330.013468 32864.843750 1
330.015732 20773.832031 1
330.017997 22588.039063 1
330.020262 19529.976563 1
330.024792 28844.330078 1
330.029322 56299.902344 2
330.032719 62682.453125 2
330.036116 41122.351563 1
330.039514 121071.296875 3
330.044044 63378.027344 2
330.047442 164405.406250 4
330.050839 342710.093750 9
330.059900 37092380.000000 999
330.065563 434380.437500 12
330.070094 313180.406250 8
330.078023 111650.515625 3
330.081421 75485.023438 2
330.088217 86231.351563 2
330.092749 36022.472656 1
330.097280 23150.667969 1
330.099545 31759.101563 1
330.101811 21642.634766 1
330.104077 33529.851563 1
330.108608 35271.492188 1
330.110874 21203.662109 1
330.117671 20309.556641 1
330.119937 23476.925781 1
330.149395 21420.548828 1
330.162993 147408.562500 4
330.254797 24779.791016 1
330.372726 40718.300781 1
330.643974 28475.044922 1
331.053179 36690.406250 1
331.062281 4304978.000000 116
331.069108 45245.718750 1
331.072522 38048.054688 1
331.805365 29678.171875 1
332.063521 335916.562500 9
334.037004 23880.429688 1
349.031472 91059.335938 2
352.040032 125032.320313 3
356.513782 60027.242188 2
357.017822 305455.593750 8
357.520379 24819.875000 1
361.021525 38961.605469 1
380.020616 24078.083984 1
384.024553 24543.503906 1
391.282894 938227.937500 25
392.286254 160243.953125 4
436.339497 20463.896484 1
494.585863 799979.687500 22
495.084860 190554.265625 5
495.586697 29131.992188 1
513.557501 22235.277344 1
521.543429 79403.218750 2
522.043231 24881.003906 1
525.546119 24805.179688 1
613.148467 98578.992188 3
614.150549 24802.207031 1
659.085511 20439.710938 1
659.111080 2629063.500000 71
659.127062 33429.121094 1
659.613172 147046.781250 4
660.112634 336536.625000 9
661.116473 35545.089844 1
686.068570 34389.648438 1
720.334133 192264.046875 5
721.339409 55331.722656 1
823.635634 88502.898438 2
824.140386 52906.449219 1
824.636656 23753.902344 1
942.199954 23604.640625 1
988.162671 192074.609375 5
988.667454 27147.349609 1
989.166748 55258.882813 1
1317.220706 37759.945313 1
//
