ACCESSION: MSBNK-RIKEN_ReSpect-PS066203
RECORD_TITLE: AICAR monophosphate, ZMP, Z-nucleotide, 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide, 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide, 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide, AICAR, AICAriboside 5'-monophosphate, 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate, N1-(beta-D-5'-Phosphoribofuranosyl)-5-aminoimidazole-4-carboxamide, 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A1393.
COMMENT: PRIMe compound in-house ID S0050
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: CLASS1 Other CLASS2 Nucleotide CLASS3 Ribonucleotide
CH$FORMULA: C₉H₁₅N₄O₈P
CH$EXACT_MASS: 338.215
CH$SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
CH$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)
CH$LINK: CAS 3031-94-5
CH$LINK: KEGG C04677
CH$LINK: PUBCHEM CID:65110
CH$LINK: INCHIKEY NOTGFIUVDGNKRI-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 339.29

PK$SPLASH: splash10-03fs-3900000000-76946d8720c9473392f4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  96.0 8547.0 101
  97.0 55308.0 652
  109.0 21993.0 259
  110.0 84685.0 999
  126.0 13001.0 153
  127.0 56018.0 661
  206.0 5865.0 69
  321.0 3291.0 39
  322.0 7659.0 90
  339.0 2583.0 30
//