MassBank Record: KNA00429



 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:331.06; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00429
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:331.06; 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 MS2 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$CHROMATOGRAPHY: RETENTION_TIME 9.786815 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 312.174744 MS$FOCUSED_ION: PRECURSOR_M/Z 331.06
PK$SPLASH: splash10-03dr-0519000000-059e8569ee179529bf21 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 97.165741 2652.440186 13 119.132538 1462.229248 7 136.146210 111396.226563 555 137.123398 4672.928711 23 148.157440 336.934662 2 159.030334 163.831146 1 162.117722 504.622589 3 173.180527 257.642120 1 174.211884 134.650589 1 176.179733 937.340576 5 177.087387 3038.674561 15 178.255859 809.728149 4 186.221390 650.809875 3 187.137756 124.806419 1 190.277176 2421.471924 12 191.255859 204.911133 1 202.232132 270.550720 1 204.121185 6672.888672 33 205.165146 511.714081 3 208.220001 567.354065 3 214.162231 7707.427246 38 215.231110 692.571777 3 216.262848 327.264587 2 232.239563 16409.310547 82 233.302155 1332.704590 7 250.171600 10560.148438 53 251.237549 957.599121 5 270.178314 603.939453 3 284.178711 318.710480 2 302.331665 170.069382 1 312.174744 200606.609375 999 313.111908 15628.005859 78 330.098114 108.310051 1 //