ACCESSION: MSBNK-BAFG-CSL2311094242
RECORD_TITLE: Neburon; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0a4i-7900000000-85d34ebec68b57173ccb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0757 25.1 999
  58.034 9.9 394
  88.1133 3.1 123
  96.9841 0.5 19
  108.9825 0.7 27
  108.9938 0.6 23
  123.9944 1.3 51
  125.0028 4.6 183
  127.0182 7.5 298
  132.9596 10.4 413
  144.9605 1.1 43
  152.9986 2.1 83
  159.9711 18.9 752
  161.9883 0.7 27
  172.9672 0.6 23
  187.9639 0.4 15
//