ACCESSION: MSBNK-NAIST-KNA00427
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS; POS
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 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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
