ACCESSION: MSBNK-Eawag-EQ00026609
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0udi-9300000000-337aa5fe1663df6f0cb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.24
  54.0338 C3H4N+ 1 54.0338 0.22
  55.0416 C3H5N+ 1 55.0417 -0.11
  64.018 C4H2N+ 1 64.0182 -2.31
  66.01 C4H2O+ 1 66.01 -0.16
  67.0179 C4H3O+ 1 67.0178 0.83
  68.013 C3H2NO+ 1 68.0131 -0.63
  69.0083 C2HN2O+ 1 69.0083 0.04
  69.9923 C2NO2+ 1 69.9924 -0.23
  78.9177 Br+ 1 78.9178 -1.13
  92.9334 CH2Br+ 1 92.9334 -0.18
  104.9335 C2H2Br+ 1 104.9334 0.44
  105.9287 CHBrN+ 1 105.9287 0.16
  106.9125 CBrO+ 1 106.9127 -1.67
  106.9489 C2H4Br+ 1 106.9491 -1.6
  116.9334 C3H2Br+ 1 116.9334 -0.5
  131.9443 C3H3BrN+ 1 131.9443 -0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  52.0182 5146800 995
  54.0338 5166364 999
  55.0416 435801.7 84
  64.018 93175.5 18
  66.01 121523.6 23
  67.0179 431571.5 83
  68.013 1799667.6 347
  69.0083 624054.4 120
  69.9923 859660.8 166
  78.9177 256954.6 49
  92.9334 1599854.2 309
  104.9335 2905913 561
  105.9287 1265021 244
  106.9125 357810.4 69
  106.9489 374518.7 72
  116.9334 321811 62
  131.9443 646022.3 124
//
