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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02106

Inosinic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02106
RECORD_TITLE: Inosinic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0900000000-72784cb84f3355c4eb83
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  96.6 1.72 1
  96.7 2.98 2
  96.8 4.64 4
  96.9 6.25 6
  97.0 7.48 7
  97.1 8.0 7
  97.2 7.36 7
  97.3 5.48 5
  97.4 3.18 3
  136.2 1.06 1
  136.3 1.7 1
  136.4 7.65 7
  136.5 19.48 19
  136.6 34.31 34
  136.7 48.7 48
  136.8 62.7 62
  136.9 77.96 77
  137.0 92.45 92
  137.1 100.0 99
  137.2 95.06 94
  137.3 76.76 76
  137.4 49.82 49
  137.5 22.96 22
  137.6 4.7 4
  137.7 0.0 0
//

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