ACCESSION: MSBNK-Eawag-EQ00026608
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-9400000000-eb3febcc0809b2d1cd2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.24
  54.0338 C3H4N+ 1 54.0338 0.29
  55.0179 C3H3O+ 1 55.0178 1.03
  55.0417 C3H5N+ 1 55.0417 0.51
  64.0181 C4H2N+ 1 64.0182 -1.47
  67.0178 C4H3O+ 1 67.0178 -0.31
  68.0131 C3H2NO+ 1 68.0131 0.27
  69.0083 C2HN2O+ 1 69.0083 -0.4
  69.0447 C3H5N2+ 1 69.0447 -0.85
  69.9924 C2NO2+ 1 69.9924 0.31
  92.9335 CH2Br+ 1 92.9334 0.55
  104.9334 C2H2Br+ 1 104.9334 0.08
  105.9287 CHBrN+ 1 105.9287 0.23
  106.9127 CBrO+ 1 106.9127 -0.31
  106.9492 C2H4Br+ 1 106.9491 1.32
  116.9335 C3H2Br+ 1 116.9334 0.35
  131.9444 C3H3BrN+ 1 131.9443 0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  52.0182 6803489.5 716
  54.0338 9489667 999
  55.0179 167965.4 17
  55.0417 1231604.2 129
  64.0181 334889.9 35
  67.0178 282992.3 29
  68.0131 1743345.4 183
  69.0083 1470835.5 154
  69.0447 398107.6 41
  69.9924 1389915.2 146
  92.9335 1955308.8 205
  104.9334 5129641 540
  105.9287 1572463.6 165
  106.9127 561611.6 59
  106.9492 882547.2 92
  116.9335 518004.6 54
  131.9444 3246573.8 341
//
