ACCESSION: MSBNK-Eawag-EA026612
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0w39-0930000000-25ba7c95d570b4e5e604
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.03
  69.0084 C2HN2O+ 1 69.0083 0.59
  69.9923 C2NO2+ 1 69.9924 -0.5
  83.0365 C4H5NO+ 1 83.0366 -1.03
  97.0394 C4H5N2O+ 1 97.0396 -2.05
  98.0475 C4H6N2O+ 1 98.0475 0.77
  104.9336 C2H2Br+ 1 104.9334 1.73
  106.9127 CBrO+ 1 106.9127 -0.22
  106.9491 C2H4Br+ 1 106.9491 -0.17
  118.9491 C3H4Br+ 1 118.9491 0.01
  131.9444 C3H3BrN+ 1 131.9443 0.25
  133.96 C3H5BrN+ 1 133.96 -0.21
  143.9443 C4H3BrN+ 1 143.9443 -0.54
  159.9393 C4H3BrNO+ 1 159.9393 0.05
  161.9549 C4H5BrNO+ 1 161.9549 0.23
  186.9501 C5H4BrN2O+ 1 186.9502 -0.17
  187.9342 C5H3BrNO2+ 1 187.9342 0.23
  204.9607 C5H6BrN2O2+ 1 204.9607 -0.03
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  54.0338 14540.8 48
  69.0084 6735 22
  69.9923 5028.7 16
  83.0365 3613.1 12
  97.0394 3120.6 10
  98.0475 9032.6 30
  104.9336 2507.7 8
  106.9127 2586.1 8
  106.9491 12214.9 40
  118.9491 4160.3 13
  131.9444 122827.7 409
  133.96 34857.7 116
  143.9443 6850.3 22
  159.9393 4661.3 15
  161.9549 198022 659
  186.9501 56186.3 187
  187.9342 236200.3 786
  204.9607 299944.4 999
//