ACCESSION: MSBNK-BAFG-CSL23111017818
RECORD_TITLE: Bromacil; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Bromacil
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₉H₁₃BrN₂O₂
CH$EXACT_MASS: 260.016
CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br
CH$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: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.493 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ue9-9700000000-a88c637df2fca449a793
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0215 0.4 54
  42.0325 0.4 54
  44.0116 1 134
  52.0167 3.8 513
  54.0319 6.6 890
  55.0396 1.3 175
  67.0247 0.5 67
  68.0111 0.9 121
  69.0064 1.4 188
  69.0424 0.6 80
  69.9906 0.8 108
  83.0344 0.9 121
  92.9306 1.7 229
  104.9305 3.9 526
  105.9257 1.7 229
  106.9099 0.8 108
  106.9457 1.2 161
  116.931 0.5 67
  131.9415 7.4 999
  133.9569 0.4 54
  187.9316 0.6 80
//