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MassBank Record: KNA00428

3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:330.06; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00428
RECORD_TITLE: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z:330.06; 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 9.783922 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 312.112305
MS$FOCUSED_ION: PRECURSOR_M/Z 330.06

PK$SPLASH: splash10-03dr-0629000000-b87e6e72322b6871c8c4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  97.003716 5497.991699 16
  119.044296 3219.698242 9
  135.983246 240928.765625 687
  136.933594 182.985977 1
  148.169769 538.013428 2
  161.134857 176.933197 1
  162.128571 651.808655 2
  173.144241 460.924377 1
  176.079529 1839.365112 5
  177.068298 6590.747559 19
  178.035019 1334.306274 4
  186.140152 1581.562134 5
  187.034149 269.055969 1
  190.116730 4176.118652 12
  202.183289 1194.353516 3
  204.086792 13856.096680 40
  208.178864 1012.005920 3
  214.065491 17303.164063 49
  216.197479 631.038574 2
  232.163513 33721.660156 96
  250.150360 18930.396484 54
  270.169739 654.444702 2
  284.228180 479.199707 1
  302.277100 179.055038 1
  312.112305 350204.843750 999
  330.087708 319.015564 1
//

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