MassBank Record: KNA00592



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

ACCESSION: KNA00592
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; NEG
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.783347 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 328.044464
PK$SPLASH: splash10-004i-0509004000-e540598090596562547b PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 107.034937 6577.083984 1 107.036402 211239.812500 18 107.038285 5829.907715 1 120.969568 6740.093750 1 133.015746 6297.262207 1 133.965678 15850.476563 1 134.019597 28200.505859 2 134.026925 6625.463867 1 134.028978 8456.145508 1 134.031909 6163.062500 1 134.032789 7194.934082 1 134.034254 12429.589844 1 134.036307 16817.230469 1 134.037186 10359.669922 1 134.038359 23907.742188 2 134.039239 17137.105469 1 134.039825 18764.345703 2 134.041877 94466.031250 8 134.044516 191145.750000 16 134.046862 6311651.000000 542 134.048914 165965.437500 14 134.051553 94389.718750 8 134.054779 24564.861328 2 134.055952 16222.087891 1 134.057418 15563.621094 1 134.058885 12455.428711 1 134.060058 7824.427734 1 134.061231 7169.105957 1 134.064457 7689.761719 1 134.065336 6823.738770 1 134.067096 6571.729980 1 134.073842 28187.011719 2 134.127826 14648.552734 1 134.985063 101871.320313 9 135.044046 84602.671875 7 135.047901 9103.941406 1 135.050273 266518.562500 23 135.052348 6582.407227 1 138.979783 6908.626953 1 150.041817 83857.039063 7 150.979901 11190.457031 1 162.979942 25855.714844 2 164.995393 16077.650391 1 174.979931 28066.103516 2 192.990400 168298.984375 14 282.084493 67924.351563 6 306.076742 16180.189453 1 327.559131 5911.353027 1 327.733929 19691.210938 2 327.940280 31198.990234 3 327.949256 6315.293945 1 327.955988 7643.042969 1 327.964965 7482.327637 1 327.968332 8044.583008 1 327.971698 6520.996094 1 327.976187 9707.529297 1 327.978431 9493.309570 1 327.987409 8731.681641 1 327.991898 10686.369141 1 327.996387 15987.630859 1 328.004243 21479.423828 2 328.007610 14288.250977 1 328.012100 29137.310547 3 328.015467 22710.767578 2 328.018834 23046.080078 2 328.025569 109423.414063 9 328.035671 231651.187500 20 328.044651 11634748.000000 999 328.052509 192986.093750 17 328.062612 115335.945313 10 328.068226 26324.097656 2 328.074962 32430.066406 3 328.079452 21191.437500 2 328.086189 19106.921875 2 328.090680 15905.907227 1 328.095171 10331.713867 1 328.099662 10286.618164 1 328.108645 6698.835938 1 328.112014 9263.758789 1 328.115382 10174.075195 1 328.122120 9638.075195 1 328.131104 6029.948730 1 328.137842 6867.422363 1 328.147949 33514.128906 3 328.155811 7589.902832 1 328.355815 17120.279297 1 329.029083 11127.936523 1 329.038104 21000.298828 2 329.047125 1191626.625000 102 329.055019 21359.369141 2 329.057274 17885.945313 2 329.065169 10476.270508 1 330.047404 72222.546875 6 331.051114 7076.119141 1 346.054414 12748.229492 1 383.979641 9416.018555 1 396.032348 13545.211914 1 426.012920 59465.691406 5 427.969950 16654.505859 1 435.977481 23511.109375 2 611.136476 220825.546875 19 612.139589 27401.638672 2 656.804073 9805.274414 1 657.004472 9937.666016 1 657.014017 6438.459473 1 657.023562 8177.295898 1 657.045835 32095.986328 3 657.071292 75220.531250 6 657.096750 4943968.000000 425 657.119027 58821.601563 5 657.125392 55304.914063 5 657.147670 35662.988281 3 657.185864 8889.279297 1 657.195413 6715.578125 1 657.392806 11019.148438 1 658.046112 6758.021484 1 658.074816 15043.894531 1 658.100332 1095453.625000 94 658.119470 12294.383789 1 658.129039 12167.365234 1 658.151369 6616.213379 1 659.103018 117239.593750 10 660.104793 6151.560059 1 675.107961 7157.379395 1 679.079074 138982.796875 12 680.083191 20853.541016 2 711.015554 9868.605469 1 719.027406 19083.021484 2 757.024112 6481.469238 1 894.224456 6761.127441 1 940.190309 87547.617188 8 941.193284 21313.238281 2 942.197865 9541.518555 1 986.103402 16981.269531 1 986.150206 1114879.375000 96 986.185312 13406.919922 1 986.202866 10313.737305 1 986.243826 6417.328613 1 987.151456 209630.000000 18 988.154232 39552.476563 3 989.158536 8033.668945 1 1008.135707 24061.199219 2 1009.140352 9166.560547 1 1029.946106 6973.858887 1 1040.074430 6305.127930 1 1269.233949 8197.212891 1 1315.194226 31727.119141 3 1316.213091 14647.375000 1 1337.192577 6105.006348 1 //