ACCESSION: MSBNK-BAFG-CSL2311094233
RECORD_TITLE: Neburon; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Neburon
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₆Cl₂N₂O
CH$EXACT_MASS: 274.064
CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
CH$LINK: CAS 555-37-3
CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 13.559 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.0712
MS$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$SPLASH: splash10-057i-6900000000-81d9e5d178b47588ca0e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0747 4.1 455
  58.033 3.6 399
  58.0556 0.5 55
  65.0427 1.5 166
  72.9854 2.4 266
  73.008 0.7 77
  74.0179 2.5 277
  74.0304 0.4 44
  75.0252 0.5 55
  82.9466 0.7 77
  90.034 1.3 144
  91.0475 0.6 66
  92.0499 1.8 199
  96.9861 0.6 66
  100.008 1.2 133
  106.9444 1 111
  108.9834 2.8 310
  123.9923 0.5 55
  125.0009 6.3 699
  127.0171 6.3 699
  127.0408 0.5 55
  132.9593 9 999
  144.9581 0.6 66
  159.9728 0.7 77
//