ACCESSION: MSBNK-RIKEN_ReSpect-PS014101
RECORD_TITLE: 2'-Deoxyadenosine-5'-diphosphate sodium salt, 2'-Deoxy-ADP, dADP; 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, D6000.
COMMENT: PRIMe compound in-house ID 141
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$NAME: 2'-Deoxyadenosine-5'-diphosphate sodium salt
CH$NAME: 2'-Deoxy-ADP
CH$NAME: dADP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Adenosine phosphate
CH$FORMULA: C₁₀H₁₅N₅O₉P₂
CH$EXACT_MASS: 411.208
CH$SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)
CH$LINK: KEGG C00206
CH$LINK: PUBCHEM CID:188966
CH$LINK: INCHIKEY DAEAPNUQQAICNR-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 412.3

PK$SPLASH: splash10-03di-0000900000-0ccb589f139e0d205dd3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
410.0 9676.0 83
411.0 115891.0 999
//