ACCESSION: MSBNK-Keio_Univ-KO000206
RECORD_TITLE: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A133

CH$NAME: 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate
CH$NAME: 5-Aminoimidazole-4-carboxamide ribotide
CH$NAME: 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide
CH$NAME: 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide
CH$NAME: 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide
CH$NAME: 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
CH$NAME: 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole
CH$NAME: AICAR
CH$NAME: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₅N₄O₈P
CH$EXACT_MASS: 338.06275
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: CHEBI 18406
CH$LINK: KEGG C04677
CH$LINK: NIKKAJI J7.665A
CH$LINK: PUBCHEM SID:7258
CH$LINK: INCHIKEY NOTGFIUVDGNKRI-UUOKFMHZSA-N
CH$LINK: COMPTOX DTXSID10904363

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 337
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-1019000000-4ca07d05181423b32ed1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.900 94059.5 17
  79.100 198020.0 36
  97.300 613862.0 112
  130.100 74257.5 14
  130.900 69307.0 13
  150.700 99010.0 18
  168.000 148515.0 27
  184.300 69307.0 13
  211.000 366337.0 67
  211.700 89109.0 16
  217.200 44554.5 8
  231.100 14851.5 3
  255.000 252475.5 46
  277.200 94059.5 17
  291.000 24752.5 5
  294.200 84158.5 15
  320.900 14851.5 3
  337.300 5485154.0 999
//