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MassBank Record: MSBNK-RIKEN_ReSpect-PS063101

Metadiazine, Pyrimidine, Miazine, 1,3-Diazabenzene, 1,3-Diazine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS063101
RECORD_TITLE: Metadiazine, Pyrimidine, Miazine, 1,3-Diazabenzene, 1,3-Diazine; 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 W chemical, 320-61231.
COMMENT: PRIMe compound in-house ID S0014
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$NAME: Metadiazine
CH$NAME: Pyrimidine
CH$NAME: Miazine
CH$NAME: 1,3-Diazabenzene
CH$NAME: 1,3-Diazine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyrimidine
CH$FORMULA: C4H4N2
CH$EXACT_MASS: 80.09
CH$SMILES: C1=CN=CN=C1
CH$IUPAC: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
CH$LINK: CAS 289-95-2
CH$LINK: KEGG C00396
CH$LINK: PUBCHEM CID:9260
CH$LINK: INCHIKEY CZPWVGJYEJSRLH-UHFFFAOYSA-N

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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 81.05

PK$SPLASH: splash10-001i-9000000000-1e3a9d0e0f58900e8af3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  80.0 124514.0 227
  81.0 547238.0 999
//

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