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MassBank Record: PS011109

5'-Adenylyl sulfate, APS, Adenylyl sulfate, Adenosine-5'-phosphosulfate sodium salt; LC-ESI-QQ; MS2

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

ACCESSION: PS011109
RECORD_TITLE: 5'-Adenylyl sulfate, APS, Adenylyl sulfate, Adenosine-5'-phosphosulfate sodium salt; 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, A5508.
COMMENT: PRIMe compound in-house ID 111
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$NAME: 5'-Adenylyl sulfate
CH$NAME: APS
CH$NAME: Adenylyl sulfate
CH$NAME: Adenosine-5'-phosphosulfate sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Adenosine phosphate
CH$FORMULA: C10H14N5O10PS
CH$EXACT_MASS: 427.288
CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O
CH$IUPAC: InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)
CH$LINK: CAS 485-84-7
CH$LINK: KEGG C00224
CH$LINK: PUBCHEM CID:10238
CH$LINK: INCHIKEY IRLPACMLTUPBCL-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 426.27

PK$SPLASH: splash10-0002-0009000000-a8346a56b064adb2a734
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  345.0 12293.0 126
  346.0 97550.0 999
  347.0 3670.0 38
//

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