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MassBank Record: PS025811

5'-inosinate, I-5'-P, Inosinic Acid, IMP, 5'-IMP, Inosine-5'-monophosphate; LC-ESI-QQ; MS2

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

ACCESSION: PS025811
RECORD_TITLE: 5'-inosinate, I-5'-P, Inosinic Acid, IMP, 5'-IMP, Inosine-5'-monophosphate; 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, I2879.
COMMENT: PRIMe compound in-house ID 258
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$NAME: 5'-inosinate
CH$NAME: I-5'-P
CH$NAME: Inosinic Acid
CH$NAME: IMP
CH$NAME: 5'-IMP
CH$NAME: Inosine-5'-monophosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Inosine phosphate
CH$FORMULA: C10H13N4O8P
CH$EXACT_MASS: 348.21
CH$SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)
CH$LINK: CAS 131-99-7
CH$LINK: KEGG C00130
CH$LINK: PUBCHEM CID:8582
CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 347.27

PK$SPLASH: splash10-004i-9200000000-3dcde87728cd2c27c806
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.0 6553.0 128
  79.0 51173.0 999
  92.0 2093.0 41
  96.0 7887.0 154
  97.0 18609.0 363
  135.0 19669.0 384
//

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