ACCESSION: MSBNK-Eawag-EQ310404
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3104
CH$NAME: 1,3-Dimethylpteridine-2,4-dione
CH$NAME: 1,3-Dimethyllumazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H8N4O2
CH$EXACT_MASS: 192.06473
CH$SMILES: O=C2c1nccnc1N(C(=O)N2C)C
CH$IUPAC: InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3
CH$LINK: CAS
13401-18-8
CH$LINK: PUBCHEM
CID:343616
CH$LINK: INCHIKEY
LMXZVISHHDYBFW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
304618
CH$LINK: COMPTOX
DTXSID80158457
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 193.072
MS$FOCUSED_ION: PRECURSOR_M/Z 193.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-0900000000-ad7e5b7f848ac00cf599
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.08
66.0338 C4H4N+ 1 66.0338 -0.08
81.0447 C4H5N2+ 1 81.0447 -0.06
82.04 C3H4N3+ 1 82.04 0.81
82.0526 C4H6N2+ 1 82.0525 0.98
93.0447 C5H5N2+ 1 93.0447 -0.26
95.0604 C5H7N2+ 1 95.0604 -0.05
97.0396 C4H5N2O+ 1 97.0396 0.11
105.0448 C6H5N2+ 1 105.0447 0.72
106.04 C5H4N3+ 1 106.04 0.34
108.0556 C5H6N3+ 1 108.0556 0.15
110.0348 C4H4N3O+ 1 110.0349 -0.44
110.0714 C5H8N3+ 1 110.0713 0.97
111.0553 C5H7N2O+ 1 111.0553 -0.17
120.0556 C6H6N3+ 1 120.0556 -0.2
121.0509 C5H5N4+ 1 121.0509 0.31
121.0634 C6H7N3+ 1 121.0634 -0.32
122.0712 C6H8N3+ 1 122.0713 -0.44
126.0663 C5H8N3O+ 1 126.0662 0.97
132.0556 C7H6N3+ 1 132.0556 0.12
133.0509 C6H5N4+ 1 133.0509 0.06
134.0587 C6H6N4+ 1 134.0587 -0.06
136.0506 C6H6N3O+ 1 136.0505 0.31
147.0665 C7H7N4+ 1 147.0665 -0.02
148.0743 C7H8N4+ 1 148.0743 -0.46
149.0822 C7H9N4+ 1 149.0822 0.32
150.0661 C7H8N3O+ 1 150.0662 -0.32
161.0457 C7H5N4O+ 1 161.0458 -0.36
165.0537 C7H7N3O2+ 1 165.0533 2.38
165.0772 C7H9N4O+ 1 165.0771 0.44
179.0563 C7H7N4O2+ 1 179.0564 -0.07
193.072 C8H9N4O2+ 1 193.072 -0.11
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
54.0338 504156.4 1
66.0338 1794482.2 4
81.0447 22959654.5 57
82.04 575728.8 1
82.0526 595898.3 1
93.0447 15837422.6 39
95.0604 6294270.9 15
97.0396 5472060.6 13
105.0448 973557 2
106.04 1000720.6 2
108.0556 79225369.2 199
110.0348 1503642.8 3
110.0714 612450.8 1
111.0553 5481644.3 13
120.0556 32020683.6 80
121.0509 662616.6 1
121.0634 2109966.2 5
122.0712 35685371.5 89
126.0663 1030787.1 2
132.0556 13023665.3 32
133.0509 6805119.6 17
134.0587 11088760.2 27
136.0506 11783399.4 29
147.0665 667303.9 1
148.0743 1901601.7 4
149.0822 55221849.2 138
150.0661 1291934.2 3
161.0457 901425.2 2
165.0537 1181299.9 2
165.0772 590454.7 1
179.0563 5820978.5 14
193.072 397153698.1 999
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