ACCESSION: MSBNK-Eawag-EQ310402
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-e6bbe4e08c23afcc1bdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.52
  81.0446 C4H5N2+ 1 81.0447 -1.66
  108.0556 C5H6N3+ 1 108.0556 0.15
  120.0555 C6H6N3+ 1 120.0556 -0.86
  122.0711 C6H8N3+ 1 122.0713 -1.67
  132.0558 C7H6N3+ 1 132.0556 1.18
  149.0822 C7H9N4+ 1 149.0822 0.32
  193.0719 C8H9N4O2+ 1 193.072 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0287 829123.6 1
  81.0446 1303262.5 1
  108.0556 3917887.6 5
  120.0555 1447896.2 1
  122.0711 1990767.2 2
  132.0558 969337.3 1
  149.0822 6948875 9
  193.0719 771212229.4 999
//