MassBank Record: KNA00796



 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: KNA00796
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$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 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 9.798500 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 328.044250
PK$SPLASH: splash10-056r-0409005001-97fd793d1d14a84c3530 PK$NUM_PEAK: 137 PK$PEAK: m/z int. rel.int. 107.034937 8730.420898 1 107.036402 231980.171875 16 107.038075 9530.020508 1 112.638470 7826.384766 1 133.965678 19769.792969 1 134.019597 51167.937500 3 134.021649 7965.235352 1 134.026632 10594.158203 1 134.032789 10469.881836 1 134.034841 17946.806641 1 134.036600 12832.581055 1 134.037479 15118.065430 1 134.039239 46636.453125 3 134.041877 103531.445313 7 134.044516 260804.484375 18 134.046862 7532565.500000 515 134.048914 280005.718750 19 134.050381 23093.259766 2 134.051553 101842.632813 7 134.054193 47926.621094 3 134.055952 17763.787109 1 134.058298 19239.515625 1 134.060644 13249.472656 1 134.066803 11080.696289 1 134.073548 51934.074219 4 134.127826 17976.683594 1 134.984767 136520.921875 9 135.044046 104050.875000 7 135.047604 10734.476563 1 135.050273 341160.468750 23 135.052645 11755.444336 1 138.979783 7579.076172 1 150.979901 14257.717773 1 162.979942 27517.003906 2 164.995393 14066.953125 1 174.979931 28329.880859 2 191.019518 12920.901367 1 192.990400 204589.156250 14 193.993680 8426.993164 1 327.733929 24924.078125 2 327.941402 61467.062500 4 327.948134 10887.609375 1 327.954866 7741.878906 1 327.968332 12849.716797 1 327.977309 9688.561523 1 327.980676 9701.379883 1 327.984042 8340.551758 1 327.987409 9707.578125 1 327.991898 13276.232422 1 327.998632 23179.390625 2 328.001999 14660.561523 1 328.005366 15624.580078 1 328.008733 19401.589844 1 328.015467 55764.156250 4 328.025569 130273.468750 9 328.036793 303088.406250 21 328.044651 14622028.000000 999 328.053631 350510.937500 24 328.058122 24768.335938 2 328.062612 125342.320313 9 328.068226 18243.589844 1 328.072716 63658.417969 4 328.079452 22386.832031 2 328.081698 15877.867188 1 328.088434 25372.160156 2 328.091803 14788.982422 1 328.097417 17024.316406 1 328.106399 11315.873047 1 328.108645 8679.127930 1 328.113137 10509.703125 1 328.122120 14954.483398 1 328.133350 9733.076172 1 328.142334 10944.569336 1 328.146826 64732.425781 4 328.354691 20605.576172 1 328.943402 7382.963867 1 329.027955 11586.634766 1 329.047125 1501073.125000 103 329.052763 21405.832031 1 329.056147 36562.230469 2 329.065169 11999.633789 1 330.047404 100516.085938 7 330.053068 11243.977539 1 331.051114 7466.969727 1 396.032348 14909.055664 1 402.010573 63114.992188 4 426.011259 16207.738281 1 427.969950 12212.524414 1 435.977481 20354.679688 1 656.216131 8033.403320 1 656.804073 22446.714844 2 656.966294 10264.650391 1 657.014017 18653.662109 1 657.042654 43594.140625 3 657.058563 18575.939453 1 657.074474 110118.929688 8 657.096750 7521991.500000 514 657.122209 134642.625000 9 657.134939 9319.654297 1 657.147670 45003.675781 3 657.166767 7635.338867 1 657.176315 23940.492188 2 657.195413 7862.101563 1 657.220878 11582.580078 1 657.389622 23393.173828 2 657.979143 8415.440430 1 658.046112 9776.537109 1 658.078005 31582.818359 2 658.100332 1676807.875000 115 658.116280 18319.037109 1 658.125850 29481.406250 2 658.151369 10372.006836 1 659.103018 195898.703125 13 660.104793 18436.925781 1 679.079074 182574.796875 12 680.083191 29697.224609 2 711.015554 18325.509766 1 719.023763 21414.060547 1 720.022886 7480.181152 1 757.024112 7441.659668 1 986.050750 10920.233398 1 986.097551 20062.281250 1 986.150206 2178993.500000 149 986.179461 23675.417969 2 986.197015 33474.562500 2 986.243826 11172.313477 1 987.151456 461147.718750 32 988.154232 81350.375000 6 989.152659 11377.570313 1 1008.129660 30463.890625 2 1009.140352 11821.683594 1 1029.946106 8657.224609 1 1040.061756 9718.785156 1 1315.194226 52421.781250 4 1315.212248 49143.953125 3 1316.213091 27399.666016 2 1317.197013 11991.253906 1 //

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