MassBank Record: KNA00427



 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: KNA00427
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 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

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$CHROMATOGRAPHY: RETENTION_TIME 9.775880 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 330.060059
PK$SPLASH: splash10-001i-0109000000-6bf3784f4b710ce04a3e PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 100.111848 207620.921875 6 102.033748 90513.890625 3 102.091202 39695.203125 1 110.019964 57293.906250 2 111.020036 18641.625000 1 128.106983 18771.017578 1 133.079206 43094.910156 1 136.058218 54516.320313 2 136.061816 241369.281250 7 137.132305 46397.152344 1 139.982008 28200.890625 1 141.958490 21898.583984 1 149.023248 89164.867188 3 151.096379 179414.140625 5 155.142891 84877.046875 2 158.002927 54999.851563 2 158.096379 53423.898438 2 158.961247 24065.007813 1 163.132671 248700.906250 7 168.123257 29864.492188 1 170.096285 102409.796875 3 171.138130 32268.929688 1 171.145319 18838.351563 1 171.146588 22216.806641 1 171.149125 1461555.750000 41 171.152932 22302.191406 1 172.152452 101276.046875 3 173.078147 179385.734375 5 174.127584 602789.062500 17 175.089843 31326.296875 1 175.130986 50134.296875 1 179.063653 142442.000000 4 182.984796 65151.167969 2 185.114619 41085.562500 1 186.184865 33656.804688 1 186.955984 34160.953125 1 187.126544 469700.812500 13 188.129475 19412.003906 1 190.993035 79974.140625 2 195.122625 19592.830078 1 196.154284 19736.404297 1 199.180373 253536.750000 7 205.019962 22640.091797 1 213.006554 53108.421875 2 214.025462 20074.244141 1 217.544626 136188.828125 4 220.111991 45544.164063 1 221.028359 37454.214844 1 225.533317 208729.531250 6 226.035078 20904.826172 1 233.021375 19184.152344 1 233.174638 40999.996094 1 233.520034 371400.937500 11 234.020972 26678.791016 1 235.505504 38291.015625 1 237.524010 184683.187500 5 277.200773 23190.681641 1 279.158552 25042.697266 1 282.221186 50774.179688 1 299.182617 25022.783203 1 328.327048 31488.283203 1 329.481891 20090.197266 1 329.747519 33077.718750 1 329.867439 27460.958984 1 329.955724 110299.828125 3 329.965913 17713.054688 1 329.970441 24039.603516 1 329.984028 22450.638672 1 330.008938 38641.382813 1 330.013468 31435.960938 1 330.020262 22687.550781 1 330.022527 19453.208984 1 330.027057 22102.710938 1 330.029322 63530.261719 2 330.033851 53668.593750 2 330.041779 154614.328125 4 330.049707 357826.531250 10 330.053105 420071.156250 12 330.059900 35242568.000000 999 330.068961 400195.593750 11 330.075757 106394.671875 3 330.079156 176609.578125 5 330.085952 41031.140625 1 330.089350 63353.574219 2 330.095014 29539.976563 1 330.101811 19081.435547 1 330.106342 28081.501953 1 330.109741 22453.578125 1 330.113140 32297.558594 1 330.133533 21883.318359 1 330.151662 17943.597656 1 330.164126 110701.046875 3 330.252530 26838.367188 1 330.372726 36939.246094 1 330.639431 24906.400391 1 331.044077 18666.224609 1 331.052041 42243.765625 1 331.055455 52683.347656 1 331.062281 4350937.000000 123 331.067970 63364.312500 2 331.071384 48135.406250 1 331.081624 24158.492188 1 331.806507 30170.015625 1 332.063521 390751.750000 11 349.032704 94325.367188 3 352.041279 124960.906250 4 356.515054 33850.519531 1 357.019097 129988.664063 4 361.022821 36547.921875 1 384.025974 29893.031250 1 391.284356 544693.187500 15 392.286254 94626.601563 3 480.146625 19651.125000 1 494.585863 988882.250000 28 495.086941 299398.625000 8 495.586697 37787.765625 1 513.557501 18517.679688 1 521.543429 54763.667969 2 522.045484 19738.279297 1 525.548395 18679.187500 1 659.082315 20945.685547 1 659.091903 24781.177734 1 659.111080 2626589.500000 74 659.136651 18823.683594 1 659.613172 332131.656250 9 660.115838 409117.875000 12 660.612664 17648.144531 1 661.116473 34997.128906 1 686.071964 22779.197266 1 690.074315 19429.792969 1 720.337785 119671.343750 3 721.339409 37664.179688 1 823.640099 140559.390625 4 824.140386 86338.750000 2 824.641129 41291.144531 1 988.162671 178893.640625 5 988.667454 54998.699219 2 989.166748 53107.886719 2 1152.697738 24126.189453 1 1153.193171 27379.722656 1 1317.220706 19573.505859 1 //