ACCESSION: MSBNK-Eawag-EQ00026604
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0udr-0970000000-a1d5af698233d72d5e96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.37
  69.0082 C2HN2O+ 1 69.0083 -2.06
  98.0475 C4H6N2O+ 1 98.0475 0.26
  106.9492 C2H4Br+ 1 106.9491 1.04
  118.9491 C3H4Br+ 1 118.9491 -0.15
  131.9443 C3H3BrN+ 1 131.9443 0.04
  133.96 C3H5BrN+ 1 133.96 -0.03
  161.9549 C4H5BrNO+ 1 161.9549 -0.12
  186.9501 C5H4BrN2O+ 1 186.9502 -0.14
  187.9341 C5H3BrNO2+ 1 187.9342 -0.09
  204.9608 C5H6BrN2O2+ 1 204.9607 0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.0338 2167356.8 52
  69.0082 616900.6 14
  98.0475 627109.7 15
  106.9492 608045.8 14
  118.9491 422017.9 10
  131.9443 5847310.5 140
  133.96 2071374.4 49
  161.9549 15126001 363
  186.9501 4255937.5 102
  187.9341 21962680 528
  204.9608 41527236 999
//
