ACCESSION: MSBNK-NAIST-KNA00196
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:331.06; POS
DATE: 2016.01.19 (Created 2009.11.17, 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 9.763965 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//