ACCESSION: MSBNK-Eawag-EQ310405
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0536-2900000000-0d5a0d558beaf6100060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.43
54.0339 C3H4N+ 1 54.0338 0.64
56.0495 C3H6N+ 1 56.0495 1.15
58.0288 C2H4NO+ 1 58.0287 1.03
66.0338 C4H4N+ 1 66.0338 0.22
67.029 C3H3N2+ 1 67.0291 -0.81
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0369 C3H4N2+ 1 68.0369 -0.58
68.0495 C4H6N+ 1 68.0495 0.21
69.0447 C3H5N2+ 1 69.0447 0.22
78.0339 C5H4N+ 1 78.0338 0.57
79.029 C4H3N2+ 1 79.0291 -0.82
80.0369 C4H4N2+ 1 80.0369 0.13
81.0447 C4H5N2+ 1 81.0447 -0.06
82.04 C3H4N3+ 1 82.04 -0.04
82.0525 C4H6N2+ 1 82.0525 -0.6
93.0447 C5H5N2+ 1 93.0447 -0.37
94.0399 C4H4N3+ 1 94.04 -1.31
95.024 C4H3N2O+ 1 95.024 -0.31
95.0603 C5H7N2+ 1 95.0604 -0.26
96.0556 C4H6N3+ 1 96.0556 -0.56
97.0396 C4H5N2O+ 1 97.0396 -0.09
105.0447 C6H5N2+ 1 105.0447 0.24
106.04 C5H4N3+ 1 106.04 -0.22
107.0478 C5H5N3+ 1 107.0478 0.29
108.0556 C5H6N3+ 1 108.0556 -0.13
109.0396 C5H5N2O+ 1 109.0396 -0.63
110.0349 C4H4N3O+ 1 110.0349 0.29
110.0711 C5H8N3+ 1 110.0713 -1.21
111.0553 C5H7N2O+ 1 111.0553 -0.17
118.0399 C6H4N3+ 1 118.04 -0.62
119.0475 C6H5N3+ 1 119.0478 -2.59
120.0192 C5H2N3O+ 1 120.0192 -0.15
120.0556 C6H6N3+ 1 120.0556 -0.28
121.0507 C5H5N4+ 1 121.0509 -1.51
121.0633 C6H7N3+ 1 121.0634 -0.98
122.0712 C6H8N3+ 1 122.0713 -0.6
123.0552 C6H7N2O+ 1 123.0553 -0.97
126.0662 C5H8N3O+ 1 126.0662 0.25
127.05 C5H7N2O2+ 1 127.0502 -1.68
132.0557 C7H6N3+ 1 132.0556 0.2
133.0508 C6H5N4+ 1 133.0509 -0.24
134.0587 C6H6N4+ 1 134.0587 -0.21
136.0505 C6H6N3O+ 1 136.0505 -0.06
138.0663 C6H8N3O+ 1 138.0662 0.52
147.0667 C7H7N4+ 1 147.0665 1.41
148.0743 C7H8N4+ 1 148.0743 -0.32
149.0822 C7H9N4+ 1 149.0822 0.18
150.0662 C7H8N3O+ 1 150.0662 0.28
151.0616 C6H7N4O+ 1 151.0614 1.41
152.0454 C6H6N3O2+ 1 152.0455 -0.41
161.0458 C7H5N4O+ 1 161.0458 0.2
165.0533 C7H7N3O2+ 1 165.0533 0.38
179.0563 C7H7N4O2+ 1 179.0564 -0.35
193.072 C8H9N4O2+ 1 193.072 -0.11
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
52.0183 675588.2 4
54.0339 1043706.8 7
56.0495 326417.3 2
58.0288 246955.3 1
66.0338 4133170.7 29
67.029 1471300.5 10
68.0131 531957.3 3
68.0369 759379.2 5
68.0495 1191100.8 8
69.0447 857228.7 6
78.0339 171342.5 1
79.029 1257589.2 9
80.0369 828550.9 5
81.0447 70279950.9 503
82.04 804896.5 5
82.0525 1247322.9 8
93.0447 33233486.2 238
94.0399 610143 4
95.024 635971.3 4
95.0603 12289681.6 88
96.0556 237275 1
97.0396 25926269.2 185
105.0447 1698298.9 12
106.04 3265491.4 23
107.0478 2075317.8 14
108.0556 122345447.3 877
109.0396 334985.3 2
110.0349 2744710.6 19
110.0711 785886.3 5
111.0553 6382040.4 45
118.0399 236981.6 1
119.0475 172933.3 1
120.0192 2387985.7 17
120.0556 39466286.4 282
121.0507 947983.1 6
121.0633 2698794.8 19
122.0712 36681039.5 263
123.0552 320122.9 2
126.0662 1008033.4 7
127.05 328278.2 2
132.0557 15351197.9 110
133.0508 14304076.4 102
134.0587 17517145.7 125
136.0505 14740908.3 105
138.0663 404321.8 2
147.0667 1296045.4 9
148.0743 2449891.7 17
149.0822 37565075.3 269
150.0662 1176171.7 8
151.0616 233739.2 1
152.0454 332295.1 2
161.0458 764312.3 5
165.0533 1842396 13
179.0563 5125900.5 36
193.072 139322657.4 999
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