Pyrimidine; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS063102
RECORD_TITLE Pyrimidine; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound W chemical, 320-61231.
COMMENTS PRIMe compound in-house ID S0014
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Pyrimidine
CH$ NAME 1,3-Diazabenzene
CH$ NAME 1,3-Diazine
CH$ NAME Metadiazine
CH$ NAME Miazine
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Pyrimidine
CH$ FORMULA C4H4N2
CH$ EXACT_MASS 80.037
CH$ LINK CAS 289-95-2
CH$ LINK KEGG C00396 LinkIcon
CH$ LINK PUBCHEM CID 9260 LinkIcon
CH$ SMILES C1=CN=CN=C1
CH$ INCHI InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H
CH$ IUPAC pyrimidine
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 81.05
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
54
14770
131
77
4349
38
81
112441
999

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