ACCESSION: MSBNK-Eawag-EA026605
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 266

CH$NAME: Bromacil
CH$NAME: Bromazil
CH$NAME: 5-bromanyl-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃BrN₂O₂
CH$EXACT_MASS: 260.0155
CH$SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
CH$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: KEGG C10911
CH$LINK: PUBCHEM CID:9411
CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9040
CH$LINK: COMPTOX DTXSID4022020

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 283.0057
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-0590000000-d6b2bfa4acbde18b44fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -3.06
  69.0082 C2HN2O+ 1 69.0083 -2.31
  69.9923 C2NO2+ 1 69.9924 -0.92
  98.0476 C4H6N2O+ 1 98.0475 1.69
  106.9487 C2H4Br+ 1 106.9491 -4.01
  118.9489 C3H4Br+ 1 118.9491 -1.59
  131.9443 C3H3BrN+ 1 131.9443 -0.66
  133.9598 C3H5BrN+ 1 133.96 -1.62
  143.9444 C4H3BrN+ 1 143.9443 0.71
  159.9394 C4H3BrNO+ 1 159.9393 1.24
  161.9549 C4H5BrNO+ 1 161.9549 0.23
  186.9501 C5H4BrN2O+ 1 186.9502 -0.43
  187.9342 C5H3BrNO2+ 1 187.9342 0.28
  204.9607 C5H6BrN2O2+ 1 204.9607 0.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  54.0337 8086.1 5
  69.0082 2762.8 1
  69.9923 2952.4 2
  98.0476 7151 5
  106.9487 4403.5 3
  118.9489 3155.5 2
  131.9443 63751.6 45
  133.9598 21887.6 15
  143.9444 3923.4 2
  159.9394 4365.3 3
  161.9549 304014.8 215
  186.9501 92399.8 65
  187.9342 426851.9 302
  204.9607 1407885.4 999
//