MassBank Record: EA026613



 Bromacil; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026613
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$LINK: CHEMSPIDER 9040
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-01qi-0910000000-f745a809e37b1bd25c98 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0337 C3H4N+ 1 54.0338 -1.4 69.0083 C2HN2O+ 1 69.0083 -0.13 69.9924 C2NO2+ 1 69.9924 0.36 83.0365 C4H5NO+ 1 83.0366 -0.54 92.9335 CH2Br+ 1 92.9334 0.66 98.0474 C4H6N2O+ 1 98.0475 -0.25 104.9335 C2H2Br+ 1 104.9334 0.59 105.9287 CHBrN+ 1 105.9287 0.31 106.9126 CBrO+ 1 106.9127 -0.78 106.9491 C2H4Br+ 1 106.9491 0.11 118.949 C3H4Br+ 1 118.9491 -0.91 131.9444 C3H3BrN+ 1 131.9443 0.32 133.96 C3H5BrN+ 1 133.96 -0.21 143.9443 C4H3BrN+ 1 143.9443 -0.19 159.9392 C4H3BrNO+ 1 159.9393 -0.2 161.9549 C4H5BrNO+ 1 161.9549 0.11 186.9501 C5H4BrN2O+ 1 186.9502 -0.11 187.9342 C5H3BrNO2+ 1 187.9342 0.07 204.9607 C5H6BrN2O2+ 1 204.9607 0.07 206.9526 C5H6BrNO3+ 1 206.9526 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 //