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ACCESSION
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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. ![]() ![]() ![]()
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
|