ACCESSION: MSBNK-RIKEN_ReSpect-PS014208
RECORD_TITLE: 2'-Deoxy-AMP, 2'-Deoxyadenylic acid, dAMP, 2'-Deoxyadenosine-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, D6375.
COMMENT: PRIMe compound in-house ID 142
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$NAME: 2'-Deoxy-AMP
CH$NAME: 2'-Deoxyadenylic acid
CH$NAME: dAMP
CH$NAME: 2'-Deoxyadenosine-5'-monophosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Adenosine phosphate
CH$FORMULA: C₁₀H₁₄N₅O₆P
CH$EXACT_MASS: 331.227
CH$SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)
CH$LINK: CAS 653-63-4
CH$LINK: KEGG C00360
CH$LINK: PUBCHEM CID:12599
CH$LINK: INCHIKEY KHWCHTKSEGGWEX-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 330.27

PK$SPLASH: splash10-001i-0009000000-fdc8eca8eb8125df9808
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.0 4308.0 35
  134.0 5780.0 47
  195.0 3654.0 30
  329.0 25241.0 207
  330.0 121595.0 999
//