ACCESSION: EA026613
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 266
CH$NAME: Bromacil
CH$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 10774651
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0337 1 C3H4N+ 54.0338 -1.4
  69.0083 1 C2HN2O+ 69.0083 -0.13
  69.9924 1 C2NO2+ 69.9924 0.36
  83.0365 1 C4H5NO+ 83.0366 -0.54
  92.9335 1 CH2Br+ 92.9334 0.66
  98.0474 1 C4H6N2O+ 98.0475 -0.25
  104.9335 1 C2H2Br+ 104.9334 0.59
  105.9287 1 CHBrN+ 105.9287 0.31
  106.9126 1 CBrO+ 106.9127 -0.78
  106.9491 1 C2H4Br+ 106.9491 0.11
  118.949 1 C3H4Br+ 118.9491 -0.91
  131.9444 1 C3H3BrN+ 131.9443 0.32
  133.96 1 C3H5BrN+ 133.96 -0.21
  143.9443 1 C4H3BrN+ 143.9443 -0.19
  159.9392 1 C4H3BrNO+ 159.9393 -0.2
  161.9549 1 C4H5BrNO+ 161.9549 0.11
  186.9501 1 C5H4BrN2O+ 186.9502 -0.11
  187.9342 1 C5H3BrNO2+ 187.9342 0.07
  204.9607 1 C5H6BrN2O2+ 204.9607 0.07
  206.9526 1 C5H6BrNO3+ 206.9526 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.0337 16642.8 98
  69.0083 7653.5 45
  69.9924 3122.1 18
  83.0365 4633.1 27
  92.9335 4872.6 28
  98.0474 6019 35
  104.9335 7878.4 46
  105.9287 5790.3 34
  106.9126 4447.1 26
  106.9491 20552.4 121
  118.949 6431.2 38
  131.9444 168408.3 999
  133.96 25405 150
  143.9443 7686.8 45
  159.9392 2997.7 17
  161.9549 104178.1 617
  186.9501 27608.7 163
  187.9342 119449 708
  204.9607 72604.1 430
  206.9526 1489.1 8
