ACCESSION: MSBNK-NAIST-KNA00599
RECORD_TITLE: AMP; LC-ESI-ITFT; MS2; m/z:693.12; NEG
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 NEGATIVE
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 8.882728 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 346.041016
MS$FOCUSED_ION: PRECURSOR_M/Z 693.12

PK$SPLASH: splash10-0002-0009000000-9232b7438abb1f6256b6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  211.114807 118.459602 5
  328.152710 114.188354 5
  346.041016 22471.144531 999
  346.680664 26.695354 1
  426.126831 1926.654541 86
//