ACCESSION: MSBNK-RIKEN_ReSpect-PS003904
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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 136.11

PK$SPLASH: splash10-014i-4900000000-15a715358039d0cea1df
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  28.0 4741.0 101
  40.0 1924.0 41
  55.0 2149.0 46
  64.0 1958.0 42
  65.0 6380.0 136
  67.0 8627.0 184
  91.0 4392.0 94
  92.0 19041.0 406
  94.0 2306.0 49
  109.0 1631.0 35
  117.0 1573.0 34
  118.0 11519.0 246
  119.0 46866.0 999
  120.0 2044.0 44
  133.0 3115.0 66
  134.0 5299.0 113
  135.0 8006.0 171
  136.0 20548.0 438
  137.0 2723.0 58
//