MassBank Record: KNA00193



 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00193
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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] 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$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N
AC$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 0.1%formate-water / 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 //