ACCESSION: KNA00448
RECORD_TITLE: AMP; LC-ESI-ITFT; MS2; m/z:136.06; 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$NAME: AMP
CH$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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//