ACCESSION: MSBNK-RIKEN_ReSpect-PT201090
RECORD_TITLE: ADP, Adenosine-5'-diphosphate Di(monocyclohexylammonium)salt, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: ADP
CH$NAME: Adenosine-5'-diphosphate Di(monocyclohexylammonium)salt
CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Adenosine phosphate
CH$FORMULA: C₁₀H₁₅N₅O₁₀P₂
CH$EXACT_MASS: 427.207
CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
CH$LINK: CAS 58-64-0
CH$LINK: INCHIKEY XTWYTFMLZFPYCI-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 426.02162

PK$SPLASH: splash10-004i-6900600000-fe2194fd2a27df917e5b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9597 71.35 999
  134.0468 47.66 667
  158.9248 54.18 759
  426.0216 68.17 954
//