ACCESSION: MSBNK-LCSB-LU126554
RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1265
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3887
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3886
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bromacil
CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃BrN₂O₂
CH$EXACT_MASS: 260.0160
CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O
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$LINK: CHEBI 83658
CH$LINK: KEGG C10911
CH$LINK: PUBCHEM CID:9411
CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9040

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.329 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 259.0087
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23360257.50293
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 2.99.2

PK$SPLASH: splash10-004i-9010000000-1d5b188b3809ed8f7f0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.17
  116.9219 C2BrN- 1 116.922 -0.24
  117.9298 C2HBrN- 1 117.9298 -0.14
  118.9138 C2BrO- 1 118.9138 -0.13
  159.9403 C4H3BrNO- 1 159.9403 -0.24
  173.9923 C6H9BrN- 1 173.9924 -0.69
  202.9462 C5H4BrN2O2- 1 202.9462 0.22
  208.9232 C8H2BrO2- 1 208.9244 -5.45
  259.0087 C9H12BrN2O2- 1 259.0088 -0.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9189 8817180 999
  116.9219 14081.9 1
  117.9298 34948.7 3
  118.9138 42143.7 4
  159.9403 90088 10
  173.9923 12535.4 1
  202.9462 1309996.8 148
  208.9232 10765.9 1
  259.0087 155896.1 17
//