MassBank Record: EA026655



 Bromacil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026655
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$LINK: CHEMSPIDER 9040
AC$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 NEGATIVE 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 259.0087 MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 MS$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$SPLASH: splash10-004i-9040000000-69ce2864ec8351ccec61 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.9189 Br- 1 78.9189 -0.45 202.9462 C5H4BrN2O2- 1 202.9462 0.23 259.0088 C9H12BrN2O2- 1 259.0088 -0.01 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 78.9189 452068.9 999 202.9462 168230.7 371 259.0088 42253.6 93 //