ACCESSION: MSBNK-Eawag-EQ00026605
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0gwr-1920000000-b36d381e01979b8e8126
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.83
  54.0338 C3H4N+ 1 54.0338 -0.2
  55.0416 C3H5N+ 1 55.0417 -0.87
  69.0083 C2HN2O+ 1 69.0083 -0.29
  69.0446 C3H5N2+ 1 69.0447 -2.39
  69.9924 C2NO2+ 1 69.9924 0.21
  82.0526 C4H6N2+ 1 82.0525 0.75
  83.0365 C4H5NO+ 1 83.0366 -0.61
  92.9335 CH2Br+ 1 92.9334 0.39
  97.0398 C4H5N2O+ 1 97.0396 1.16
  98.0475 C4H6N2O+ 1 98.0475 -0.05
  104.9333 C2H2Br+ 1 104.9334 -1.45
  105.9287 CHBrN+ 1 105.9287 0.23
  106.9491 C2H4Br+ 1 106.9491 -0.03
  118.9492 C3H4Br+ 1 118.9491 0.81
  131.9443 C3H3BrN+ 1 131.9443 -0.3
  133.96 C3H5BrN+ 1 133.96 -0.15
  143.9443 C4H3BrN+ 1 143.9443 0.05
  159.9393 C4H3BrNO+ 1 159.9393 0.22
  161.9548 C4H5BrNO+ 1 161.9549 -0.6
  186.9502 C5H4BrN2O+ 1 186.9502 0.1
  187.9341 C5H3BrNO2+ 1 187.9342 -0.5
  204.9607 C5H6BrN2O2+ 1 204.9607 -0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0182 294205.3 17
  54.0338 5337426.5 324
  55.0416 560869.2 34
  69.0083 1302889.1 79
  69.0446 192940.1 11
  69.9924 1060488.9 64
  82.0526 215881.2 13
  83.0365 871390 52
  92.9335 371463.2 22
  97.0398 186300.7 11
  98.0475 882759.7 53
  104.9333 550182.2 33
  105.9287 367632 22
  106.9491 1676077.1 101
  118.9492 677170.3 41
  131.9443 14341863 872
  133.96 2922378.2 177
  143.9443 375984 22
  159.9393 295339.9 17
  161.9548 12400389 754
  186.9502 3751575.8 228
  187.9341 16426083 999
  204.9607 12576555 764
//
