ACCESSION: MSBNK-Eawag-EQ00026606
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 266
CH$NAME: Bromacil
CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13BrN2O2
CH$EXACT_MASS: 260.0160398
CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O
CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
CH$LINK: CAS 314-40-9
CH$LINK: CHEBI 83658
CH$LINK: KEGG C10911
CH$LINK: PUBCHEM CID:9411
CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9040
AC$INSTRUMENT: Q Exactive Plus
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
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 6.138 min
MS$FOCUSED_ION: BASE_PEAK 261.0235
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0f89-4900000000-975b34a5d4864c4d07ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.27
  54.0338 C3H4N+ 1 54.0338 -0.06
  55.0417 C3H5N+ 1 55.0417 0.03
  64.0181 C4H2N+ 1 64.0182 -0.64
  68.0129 C3H2NO+ 1 68.0131 -2.76
  69.0083 C2HN2O+ 1 69.0083 0.15
  69.0447 C3H5N2+ 1 69.0447 -0.96
  69.9923 C2NO2+ 1 69.9924 -0.56
  82.0526 C4H6N2+ 1 82.0525 0.85
  83.0366 C4H5NO+ 1 83.0366 0.03
  92.9334 CH2Br+ 1 92.9334 -0.1
  97.0396 C4H5N2O+ 1 97.0396 -0.89
  98.0475 C4H6N2O+ 1 98.0475 0.18
  104.9334 C2H2Br+ 1 104.9334 0.08
  105.9288 CHBrN+ 1 105.9287 0.88
  106.9129 CBrO+ 1 106.9127 2.12
  106.949 C2H4Br+ 1 106.9491 -0.39
  118.9493 C3H4Br+ 1 118.9491 1.39
  131.9443 C3H3BrN+ 1 131.9443 -0.19
  133.9599 C3H5BrN+ 1 133.96 -0.72
  143.9444 C4H3BrN+ 1 143.9443 0.69
  159.9395 C4H3BrNO+ 1 159.9393 1.46
  161.9549 C4H5BrNO+ 1 161.9549 -0.31
  186.9501 C5H4BrN2O+ 1 186.9502 -0.3
  187.9341 C5H3BrNO2+ 1 187.9342 -0.25
  204.9608 C5H6BrN2O2+ 1 204.9607 0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0182 1648865.2 82
  54.0338 9601888 482
  55.0417 1435150.4 72
  64.0181 264963 13
  68.0129 211309.9 10
  69.0083 2049108.2 102
  69.0447 496417.7 24
  69.9923 1658571.6 83
  82.0526 247888 12
  83.0366 1538996.9 77
  92.9334 974976.2 48
  97.0396 199999.2 10
  98.0475 800397.7 40
  104.9334 1743989 87
  105.9288 1040507.8 52
  106.9129 513439.3 25
  106.949 2798598.2 140
  118.9493 571278.1 28
  131.9443 19883988 999
  133.9599 2529240.2 127
  143.9444 711313.9 35
  159.9395 307548.6 15
  161.9549 6438552.5 323
  186.9501 1815717 91
  187.9341 7191861.5 361
  204.9608 2990430 150
//
