ACCESSION: MSBNK-RIKEN_ReSpect-PS014810
RECORD_TITLE: 2'-Deoxyinosine-5'-monophosphate sodium salt, dIMP, 2'-Deoxy-IMP; 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, D0126.
COMMENT: PRIMe compound in-house ID 148
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$NAME: 2'-Deoxyinosine-5'-monophosphate sodium salt
CH$NAME: dIMP
CH$NAME: 2'-Deoxy-IMP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Inosine phosphate
CH$FORMULA: C₁₀H₁₃N₄O₇P
CH$EXACT_MASS: 332.211
CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)
CH$LINK: CAS 3393-18-8
CH$LINK: KEGG C06196
CH$LINK: PUBCHEM CID:91531
CH$LINK: INCHIKEY PHNGFPPXDJJADG-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 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 331.25

PK$SPLASH: splash10-002r-4900000000-17c769ac2354d3905410
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.0 38753.0 838
  134.0 15652.0 339
  135.0 46182.0 999
  195.0 11632.0 252
//