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MassBank Record: MSBNK-RIKEN_ReSpect-PS010603

3-Methyladenine, 6-Amino-3-methylpurine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS010603
RECORD_TITLE: 3-Methyladenine, 6-Amino-3-methylpurine; 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, M9281.
COMMENT: PRIMe compound in-house ID 106
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$NAME: 3-Methyladenine
CH$NAME: 6-Amino-3-methylpurine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Adenine
CH$FORMULA: C6H7N5
CH$EXACT_MASS: 149.157
CH$SMILES: CN1C=NC(=C2C1=NC=N2)N
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
CH$LINK: CAS 5142-23-4
CH$LINK: KEGG C00913
CH$LINK: PUBCHEM CID:1673
CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80199406

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 150.15

PK$SPLASH: splash10-0udi-2900000000-9bbb63cb47dc22b23ee6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0 4198.0 33
  42.0 14324.0 114
  55.0 7270.0 58
  69.0 5402.0 43
  82.0 12455.0 99
  96.0 11875.0 95
  108.0 9540.0 76
  109.0 6237.0 50
  122.0 4625.0 37
  123.0 20285.0 162
  132.0 3941.0 31
  133.0 12691.0 101
  147.0 3991.0 32
  148.0 11109.0 88
  149.0 39837.0 317
  150.0 125450.0 999
  151.0 6814.0 54
//

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