ACCESSION: MSBNK-RIKEN-PR100573
RECORD_TITLE: Inosine-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$NAME: Inosine-5'-monophosphate
CH$NAME: 5'-IMP
CH$NAME: IMP
CH$NAME: Inosinic acid
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$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$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 347.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9203000000-e2ceede282569ac77de5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9602 3489 999
  92.0260 460.5 132
  96.9704 1732 496
  135.0315 1259 360
  150.9805 194.6 56
  211.0021 309.9 89
  347.0393 2231 639
//