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MassBank Record: PS014003

Adenine deoxyriboside, 2'-Deoxy-A, 9-(2-Deoxy-beta-D-ribofuranosyl)adenine, 2'-Deoxyadenosine monohydrate, dA; LC-ESI-QQ; MS2

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

ACCESSION: PS014003
RECORD_TITLE: Adenine deoxyriboside, 2'-Deoxy-A, 9-(2-Deoxy-beta-D-ribofuranosyl)adenine, 2'-Deoxyadenosine monohydrate, dA; 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, D7400.
COMMENT: PRIMe compound in-house ID 140
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$NAME: Adenine deoxyriboside
CH$NAME: 2'-Deoxy-A
CH$NAME: 9-(2-Deoxy-beta-D-ribofuranosyl)adenine
CH$NAME: 2'-Deoxyadenosine monohydrate
CH$NAME: dA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Adenosine
CH$FORMULA: C10H13N5O3
CH$EXACT_MASS: 251.246
CH$SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)
CH$LINK: CAS 958-09-8
CH$LINK: KEGG C00559
CH$LINK: PUBCHEM CID:13730
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 252.27

PK$SPLASH: splash10-000i-0900000000-9dc23c00d4236b0e5be9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  117.0 32811.0 57
  135.0 114204.0 198
  136.0 577579.0 999
//

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