ACCESSION: MSBNK-Eawag-EQ00026607
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0ue9-9800000000-97cee8f0e8de54dec9a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.24
  54.0338 C3H4N+ 1 54.0338 0.15
  55.0417 C3H5N+ 1 55.0417 0.51
  64.0181 C4H2N+ 1 64.0182 -1.59
  68.0131 C3H2NO+ 1 68.0131 -0.07
  69.0083 C2HN2O+ 1 69.0083 -0.18
  69.0447 C3H5N2+ 1 69.0447 0.26
  69.9923 C2NO2+ 1 69.9924 -0.34
  83.0365 C4H5NO+ 1 83.0366 -1.25
  92.9334 CH2Br+ 1 92.9334 -0.18
  97.0394 C4H5N2O+ 1 97.0396 -1.99
  98.0475 C4H6N2O+ 1 98.0475 0.03
  104.9334 C2H2Br+ 1 104.9334 0.08
  105.9287 CHBrN+ 1 105.9287 0.23
  106.9129 CBrO+ 1 106.9127 1.4
  106.949 C2H4Br+ 1 106.9491 -0.53
  116.9331 C3H2Br+ 1 116.9334 -2.78
  118.949 C3H4Br+ 1 118.9491 -1.05
  131.9443 C3H3BrN+ 1 131.9443 0.04
  143.9443 C4H3BrN+ 1 143.9443 -0.37
  161.9547 C4H5BrNO+ 1 161.9549 -1.26
  186.9498 C5H4BrN2O+ 1 186.9502 -1.86
  204.9608 C5H6BrN2O2+ 1 204.9607 0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0182 4396235 456
  54.0338 9436966 980
  55.0417 1559005.8 161
  64.0181 332538.7 34
  68.0131 655829.9 68
  69.0083 1749563.6 181
  69.0447 465090.1 48
  69.9923 1593651.6 165
  83.0365 738948.8 76
  92.9334 1451831.5 150
  97.0394 111901 11
  98.0475 329572.7 34
  104.9334 4564956 474
  105.9287 1807767.9 187
  106.9129 643051.3 66
  106.949 2074703.2 215
  116.9331 563670.9 58
  118.949 161188.8 16
  131.9443 9615548 999
  143.9443 257185.3 26
  161.9547 710283.6 73
  186.9498 259501.4 26
  204.9608 139109.7 14
//
