MassBank Record: KNA00196



 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: KNA00196
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:331.06; POS
DATE: 2016.01.19 (2009.11.17, 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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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 9.763965 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 312.166321 MS$FOCUSED_ION: PRECURSOR_M/Z 331.06
PK$SPLASH: splash10-03dr-0629000000-9736faaf70ec79d5bd03 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 97.038696 1665.414917 15 98.167397 150.688400 1 119.204308 1040.910645 9 120.150772 79.696503 1 136.102509 77620.507813 677 137.129333 8186.009277 71 148.196045 231.934921 2 159.129425 60.279408 1 162.131500 351.968079 3 173.253357 200.803223 2 174.214172 127.564499 1 176.202042 695.446289 6 177.058411 2164.822998 19 178.129013 637.322754 6 186.100220 301.033386 3 187.184097 183.951157 2 190.135437 1626.469116 14 191.123489 234.102722 2 202.147308 195.082153 2 204.170929 4220.458496 37 205.236130 802.853394 7 208.233185 272.344757 2 209.292999 63.910313 1 214.127686 4850.855469 42 215.118713 1040.210693 9 216.126526 215.897705 2 232.144501 10914.864258 95 233.245239 2449.206543 21 250.197754 6908.743652 60 251.224487 1563.414307 14 270.190613 377.709259 3 284.214539 194.183304 2 302.311493 99.664139 1 312.166321 114606.812500 999 313.140717 25312.625000 221 330.167084 121.668884 1 //

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