ACCESSION: MSBNK-NAIST-KNA00429
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:331.06; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//