ACCESSION: MSBNK-RIKEN_ReSpect-PS014802
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 333.27

PK$SPLASH: splash10-000i-3920000000-40d5b52b326e3b449fbc
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  80.0 4285.0 35
  81.0 50060.0 411
  136.0 27610.0 227
  137.0 121686.0 999
  216.0 11684.0 96
  217.0 22294.0 183
//