ACCESSION: MSBNK-RIKEN-PR100521
RECORD_TITLE: 2'-Deoxyadenosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2'-Deoxyadenosine-5'-monophosphate
CH$NAME: dAMP
CH$NAME: 2'-Deoxy-AMP
CH$NAME: 2'-Deoxyadenylic acid
CH$NAME: 2'-Deoxyadenosine 5'-monophosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₀H₁₄N₅O₆P
CH$EXACT_MASS: 331.06817
CH$SMILES: O[C@@H](C1)[C@@H](COP(O)(O)=O)O[C@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
CH$LINK: CAS 653-63-4
CH$LINK: CHEMSPIDER 12079
CH$LINK: KEGG C00360
CH$LINK: PUBCHEM CID:12599
CH$LINK: INCHIKEY KHWCHTKSEGGWEX-RRKCRQDMSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 330.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-003r-9804000000-9196bd87057cc65827a3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9595 1347 999
  96.9692 392.6 291
  134.0469 1037 769
  176.9959 209.1 155
  195.0064 474 352
  330.0604 926.5 687
//