ACCESSION: MSBNK-RIKEN_NPDepo-NGA02107
RECORD_TITLE: Inosinic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: Formula(Parent): C10H13N4O8P
COMMENT: Bottle Name:Inosine-5'-monophosphate
COMMENT: PRIME Parent Name:Inosine-5'-monophosphate
COMMENT: PRIME in-house No.:0258, Purines

CH$NAME: Inosine-5'-monophosphate
CH$NAME: 5'-IMP
CH$NAME: IMP
CH$NAME: Inosinic acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₀H₁₃N₄O₈P
CH$EXACT_MASS: 348.04710
CH$SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 25249-22-3
CH$LINK: CHEMSPIDER 8264
CH$LINK: COMPTOX DTXSID80948097
CH$LINK: INCHIKEY GRSZFWQUAKGDAV-KQYNXXCUSA-N
CH$LINK: KAPPAVIEW KPC00613
CH$LINK: KEGG C00130
CH$LINK: KNAPSACK C00007224
CH$LINK: PUBCHEM CID:135398640

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-db9fdee3e226703291db
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  96.3 0.83 0
  96.4 2.17 2
  96.5 3.63 3
  96.6 4.23 4
  96.7 3.83 3
  96.8 3.38 3
  96.9 3.81 3
  97.0 4.87 4
  97.1 5.39 5
  97.2 4.51 4
  97.3 2.66 2
  136.2 0.19 0
  136.3 1.43 1
  136.4 6.71 6
  136.5 17.83 17
  136.6 32.92 32
  136.7 49.6 49
  136.8 67.43 67
  136.9 85.02 84
  137.0 97.21 97
  137.1 100.0 99
  137.2 94.58 94
  137.3 82.2 82
  137.4 60.88 60
  137.5 32.85 32
  137.6 8.53 8
  137.7 0.0 0
//