MassBank Record: KNA00448



 AMP; LC-ESI-ITFT; MS2; m/z:136.06; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00448
RECORD_TITLE: AMP; LC-ESI-ITFT; MS2; m/z:136.06; 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$NAME: AMP CH$NAME: Adenosine 5'-monophosphate CH$NAME: Adenylic acid CH$NAME: Adenylate CH$NAME: 5'-AMP CH$NAME: 5'-Adenylic acid CH$NAME: 5'-Adenosine monophosphate CH$NAME: Adenosine 5'-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H14N5O7P CH$EXACT_MASS: 347.06308 CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 61-19-8 CH$LINK: CHEBI 16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C CH$LINK: PUBCHEM 3322 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.632640 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 117.987259 MS$FOCUSED_ION: PRECURSOR_M/Z 136.06
PK$SPLASH: splash10-014i-3900000000-ddc799b6e2bb5d5ac9a6 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 57.869255 3.472922 144 72.124252 2.603320 108 87.975784 12.276854 509 89.646454 3.644507 151 91.019058 7.295606 302 93.881027 6.085319 252 107.249222 4.187229 174 108.073502 9.787690 406 115.693375 8.226315 341 117.064667 5.908867 245 117.987259 24.095398 999 119.053635 21.622324 896 124.447357 8.224408 341 136.093002 11.375734 472 //

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