3-Methylxanthine; MS2; Q-Tof; [M-H]-

2008.7.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT210310
RECORD_TITLE 3-Methylxanthine; MS2; Q-Tof; [M-H]-
DATE 2008.7.29
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME 3-Methylxanthine
CH$ NAME 3-MX
CH$ NAME 2,6-Dihydroxy-3-methylpurine
CH$ NAME 3,7-dihydro-3-methyl-1H-purine-2,6-dione
CH$ NAME 3-methyl-7H-purine-2,6-dione
CH$ COMPOUND_CLASS CLASS1 Alkaloid
CH$ COMPOUND_CLASS CLASS2 Xanthine
CH$ COMPOUND_CLASS CLASS3 Xanthine
CH$ FORMULA C6H6N4O2
CH$ EXACT_MASS 166.14
CH$ LINK CAS 1076-22-8
CH$ SMILES CN1C2=C(C(=O)NC1=O)NC=N2
CH$ IUPAC InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/f/h7,9H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
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 Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 165.04127
PK$ NUM_PEAK 8
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
79.0185
46.03
40
94.0422
94.24
83
122.0361
392.6
345
147.8946
34.17
30
149.01
35.98
31
150.0186
193.7
170
164.8959
71.99
63
165.0413
1134
999

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