ACCESSION: MSBNK-Eawag-EQ310403
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0006-0900000000-81313ed7ddce56feb95a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0339 C4H4N+ 1 66.0338 0.98
81.0447 C4H5N2+ 1 81.0447 -0.06
93.0447 C5H5N2+ 1 93.0447 -0.59
95.0603 C5H7N2+ 1 95.0604 -0.36
97.0396 C4H5N2O+ 1 97.0396 0.11
108.0556 C5H6N3+ 1 108.0556 0.06
110.0349 C4H4N3O+ 1 110.0349 -0.17
111.0553 C5H7N2O+ 1 111.0553 0.1
120.0556 C6H6N3+ 1 120.0556 -0.2
121.0634 C6H7N3+ 1 121.0634 -0.4
122.0712 C6H8N3+ 1 122.0713 -0.36
126.0663 C5H8N3O+ 1 126.0662 0.73
132.0557 C7H6N3+ 1 132.0556 0.5
133.0508 C6H5N4+ 1 133.0509 -0.24
134.0586 C6H6N4+ 1 134.0587 -0.43
136.0505 C6H6N3O+ 1 136.0505 0.09
148.0745 C7H8N4+ 1 148.0743 1.1
149.0822 C7H9N4+ 1 149.0822 0.25
150.0662 C7H8N3O+ 1 150.0662 -0.19
179.0562 C7H7N4O2+ 1 179.0564 -0.62
193.072 C8H9N4O2+ 1 193.072 -0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
66.0339 605775.7 1
81.0447 7324857 12
93.0447 5884143 10
95.0603 2562406.4 4
97.0396 1633749.8 2
108.0556 32745757.1 57
110.0349 1012596.1 1
111.0553 2200510.9 3
120.0556 15237568.4 26
121.0634 955840 1
122.0712 17307960.3 30
126.0663 578138.3 1
132.0557 6329078.6 11
133.0508 1126441.6 1
134.0586 4122919.6 7
136.0505 7270035 12
148.0745 1011447.8 1
149.0822 40274673.7 70
150.0662 803020.5 1
179.0562 3546963.1 6
193.072 567628711.3 999
//
