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MassBank Record: PS003903

Vitamin B4, 6-Aminopurine, Adeninimine, 1,6-Dihydro-6-iminopurine, 6-AP, ADE, Adenine, Leucon; LC-ESI-QQ; MS2

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

ACCESSION: PS003903
RECORD_TITLE: Vitamin B4, 6-Aminopurine, Adeninimine, 1,6-Dihydro-6-iminopurine, 6-AP, ADE, Adenine, Leucon; 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 Nacalai-T/KOHJIN, 04164-21.
COMMENT: PRIMe compound in-house ID 39
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$NAME: Vitamin B4
CH$NAME: 6-Aminopurine
CH$NAME: Adeninimine
CH$NAME: 1,6-Dihydro-6-iminopurine
CH$NAME: 6-AP
CH$NAME: ADE
CH$NAME: Adenine
CH$NAME: Leucon
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Adenine
CH$FORMULA: C5H5N5
CH$EXACT_MASS: 135.13
CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 73-24-5
CH$LINK: KEGG C00147
CH$LINK: PUBCHEM CID:190
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022557

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 136.11

PK$SPLASH: splash10-00kr-0900000000-005f0c76087c98ae0817
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.0 12366.0 96
  94.0 9991.0 78
  118.0 33995.0 264
  119.0 85646.0 665
  132.0 5048.0 39
  133.0 6639.0 52
  134.0 11830.0 92
  135.0 33367.0 259
  136.0 128577.0 999
  137.0 13906.0 108
//

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