Adenine; MS2; QqQ; negative; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS003908
RECORD_TITLE Adenine; MS2; QqQ; negative; 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 Nacalai-T/KOHJIN, 04164-21.
COMMENTS PRIMe compound in-house ID 39
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 Adenine
CH$ NAME 6-AP
CH$ NAME ADE
CH$ NAME 6-Aminopurine
CH$ NAME Vitamin B4
CH$ NAME Adeninimine
CH$ NAME Leucon
CH$ NAME 1,6-Dihydro-6-iminopurine
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Adenine
CH$ FORMULA C5H5N5
CH$ EXACT_MASS 135.054
CH$ LINK CAS 73-24-5
CH$ LINK KEGG C00147 LinkIcon
CH$ LINK PUBCHEM CID 190 LinkIcon
CH$ SMILES C1=NC2=C(N1)C(=NC=N2)N
CH$ INCHI InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2
CH$ IUPAC 7H-purin-6-amine
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 NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 134.08
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
107
15072
164
133
10914
119
134
91277
999

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