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MassBank Record: PS013208

Pterine, Pteridoxamine, 2-Amino-4-hydroxypteridine, 2-Amino-4-oxodihydropteridine; LC-ESI-QQ; MS2

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

ACCESSION: PS013208
RECORD_TITLE: Pterine, Pteridoxamine, 2-Amino-4-hydroxypteridine, 2-Amino-4-oxodihydropteridine; 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, P1132.
COMMENT: PRIMe compound in-house ID 132
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$NAME: Pterine
CH$NAME: Pteridoxamine
CH$NAME: 2-Amino-4-hydroxypteridine
CH$NAME: 2-Amino-4-oxodihydropteridine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pteridine
CH$FORMULA: C6H5N5O
CH$EXACT_MASS: 163.14
CH$SMILES: C1=CN=C2C(=N1)C(=O)N=C(N2)N
CH$IUPAC: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
CH$LINK: CAS 2236-60-4
CH$LINK: KEGG C00715
CH$LINK: PUBCHEM CID:73000
CH$LINK: INCHIKEY HNXQXTQTPAJEJL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40176894

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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 162.91

PK$SPLASH: splash10-03di-0900000000-116c6ff44328a169588a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  35.0 4942.0 86
  160.0 1786.0 31
  161.0 5999.0 104
  162.0 39462.0 686
  163.0 57486.0 999
//

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