ACCESSION: MSBNK-BAFG-CSL23111017825
RECORD_TITLE: Bromacil; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0f8i-2910000000-cdad56c665330954c833
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.0118 0.6 27
  52.0163 1.2 55
  54.0322 6.1 280
  55.0395 1.1 50
  69.0066 1.1 50
  69.0429 0.7 32
  69.9903 1.2 55
  83.0345 1.5 69
  92.931 1.3 59
  97.0391 0.4 18
  98.0447 0.8 36
  104.9311 2.1 96
  105.9251 0.7 32
  106.91 0.7 32
  106.9461 2.4 110
  118.9459 0.5 23
  131.9419 21.7 999
  133.9575 2.7 124
  143.9415 1 46
  161.9522 9.6 441
  186.9471 3.8 174
  187.9315 13.6 626
  204.9581 6.8 313
//