ACCESSION: MSBNK-BAFG-CSL2311094240
RECORD_TITLE: Neburon; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0a7i-3900000000-5c5b43e74df9f6d58164
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0753 5.1 358
  58.0336 5.1 358
  65.0425 0.8 56
  72.986 1.4 98
  74.0205 1.4 98
  82.9473 0.8 56
  88.1129 0.4 28
  90.0351 0.6 42
  92.0501 1 70
  96.9833 0.5 35
  100.009 0.8 56
  106.9469 0.8 56
  108.9828 4.1 288
  108.9982 0.5 35
  123.9946 1.3 91
  125.0022 7 492
  127.0183 9 633
  132.9597 14.2 999
  132.9934 0.7 49
  144.9597 1.1 77
  152.9965 0.7 49
  159.9704 2.3 161
  172.9648 0.4 28
//