ACCESSION: MSBNK-NAIST-KNA00592
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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 9.783347 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
