MassBank Record: PR100736

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5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100736
RECORD_TITLE: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 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$NAME: AICAR monophosphate
CH$NAME: ZMP
CH$NAME: Z-nucleotide
CH$NAME: 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide
CH$NAME: 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide
CH$NAME: 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide
CH$NAME: AICAR
CH$NAME: AICAriboside 5'-monophosphate
CH$NAME: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate
CH$NAME: N1-(beta-D-5'-Phosphoribofuranosyl)-5-aminoimidazole-4-carboxamide
CH$NAME: 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole
CH$COMPOUND_CLASS: Natural Product; Carbohydrate; Phosphates
CH$FORMULA: C9H15N4O8P
CH$EXACT_MASS: 338.06274999999999408828443847596645355224609375
CH$SMILES: NC(=O)c(n2)c(N)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 3031-94-5
CH$LINK: CHEMSPIDER 58620
CH$LINK: COMPTOX DTXSID10904363
CH$LINK: INCHIKEY NOTGFIUVDGNKRI-UUOKFMHZSA-N
CH$LINK: KAPPAVIEW KPC00289
CH$LINK: KEGG C04677
CH$LINK: KNAPSACK C00007383
CH$LINK: PUBCHEM CID:65110

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 337.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-9104000000-230fd9fc88d41766b56e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9601 1836 999
  96.9702 828.2 451
  125.0471 378.8 206
  337.0550 1234 671
//