ACCESSION: MSBNK-Eawag-EQ310406
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-053u-7900000000-89c664eae9ead131923d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.01
54.0339 C3H4N+ 1 54.0338 1.38
56.0496 C3H6N+ 1 56.0495 1.68
58.0288 C2H4NO+ 1 58.0287 1.38
66.0338 C4H4N+ 1 66.0338 0.07
67.0291 C3H3N2+ 1 67.0291 -0.07
68.0131 C3H2NO+ 1 68.0131 -0.15
68.0369 C3H4N2+ 1 68.0369 -0.14
68.0495 C4H6N+ 1 68.0495 0.06
69.0447 C3H5N2+ 1 69.0447 -0.07
78.0338 C5H4N+ 1 78.0338 -0.07
79.029 C4H3N2+ 1 79.0291 -0.56
80.0369 C4H4N2+ 1 80.0369 0.13
81.0447 C4H5N2+ 1 81.0447 -0.06
82.04 C3H4N3+ 1 82.04 -0.04
82.0525 C4H6N2+ 1 82.0525 -0.97
93.0447 C5H5N2+ 1 93.0447 -0.05
94.0399 C4H4N3+ 1 94.04 -0.46
94.0525 C5H6N2+ 1 94.0525 -0.1
95.024 C4H3N2O+ 1 95.024 -0.1
95.0604 C5H7N2+ 1 95.0604 0.06
96.0559 C4H6N3+ 1 96.0556 2.77
97.0397 C4H5N2O+ 1 97.0396 0.21
105.0448 C6H5N2+ 1 105.0447 0.72
106.04 C5H4N3+ 1 106.04 0.34
107.0479 C5H5N3+ 1 107.0478 0.57
108.0556 C5H6N3+ 1 108.0556 0.06
109.0396 C5H5N2O+ 1 109.0396 -0.54
110.0348 C4H4N3O+ 1 110.0349 -0.62
111.0553 C5H7N2O+ 1 111.0553 -0.08
118.04 C6H4N3+ 1 118.04 0.22
119.0479 C6H5N3+ 1 119.0478 0.68
120.0191 C5H2N3O+ 1 120.0192 -0.9
120.0556 C6H6N3+ 1 120.0556 -0.11
121.0508 C5H5N4+ 1 121.0509 -0.6
121.0634 C6H7N3+ 1 121.0634 -0.48
122.0712 C6H8N3+ 1 122.0713 -0.44
123.0555 C6H7N2O+ 1 123.0553 1.63
126.066 C5H8N3O+ 1 126.0662 -1.65
127.0499 C5H7N2O2+ 1 127.0502 -2.31
132.0556 C7H6N3+ 1 132.0556 0.12
133.0509 C6H5N4+ 1 133.0509 -0.02
134.0587 C6H6N4+ 1 134.0587 0.09
136.0505 C6H6N3O+ 1 136.0505 0.09
147.0665 C7H7N4+ 1 147.0665 -0.29
148.0743 C7H8N4+ 1 148.0743 -0.19
149.0823 C7H9N4+ 1 149.0822 0.59
150.0661 C7H8N3O+ 1 150.0662 -0.79
151.0614 C6H7N4O+ 1 151.0614 -0.05
152.0456 C6H6N3O2+ 1 152.0455 0.97
161.0458 C7H5N4O+ 1 161.0458 0.02
165.0532 C7H7N3O2+ 1 165.0533 -0.35
165.077 C7H9N4O+ 1 165.0771 -0.59
179.0565 C7H7N4O2+ 1 179.0564 0.72
193.072 C8H9N4O2+ 1 193.072 0.15
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
52.0183 1956391 19
54.0339 1738394 17
56.0496 903856.1 9
58.0288 737835.1 7
66.0338 5739573.9 57
67.0291 3195286.8 32
68.0131 1124701.8 11
68.0369 1802764.3 18
68.0495 1726531.5 17
69.0447 758728.7 7
78.0338 535336.3 5
79.029 2318566 23
80.0369 1712506.3 17
81.0447 99508650 999
82.04 783915.2 7
82.0525 965814.6 9
93.0447 37984986.3 381
94.0399 760806.1 7
94.0525 321880.2 3
95.024 1849791.7 18
95.0604 10878446.9 109
96.0559 171496.6 1
97.0397 50473207.4 506
105.0448 2364498.8 23
106.04 6757505.3 67
107.0479 3005820 30
108.0556 89994543.5 903
109.0396 503218.4 5
110.0348 892284 8
111.0553 3451542.7 34
118.04 627985.9 6
119.0479 236138.3 2
120.0191 2152201.7 21
120.0556 25363566 254
121.0508 688476.9 6
121.0634 2508252.2 25
122.0712 19380716.9 194
123.0555 172743.8 1
126.066 309081.6 3
127.0499 388670 3
132.0556 8903025.7 89
133.0509 15993183.9 160
134.0587 14269695.8 143
136.0505 7999083.2 80
147.0665 774015 7
148.0743 1707027.9 17
149.0823 12403511.3 124
150.0661 286888.2 2
151.0614 326731.9 3
152.0456 143601.6 1
161.0458 553681.3 5
165.0532 930738.3 9
165.077 190318.3 1
179.0565 2000809.3 20
193.072 31215923 313
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