ACCESSION: MSBNK-BAFG-CSL2311109312
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 60 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$NAME: Mefenpyr-diethyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₆H₁₈Cl₂N₂O₄
CH$EXACT_MASS: 372.0644
CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
CH$LINK: CAS 135590-91-9
CH$LINK: INCHIKEY OPGCOAPTHCZZIW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14.581 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716
MS$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$SPLASH: splash10-0543-0900000000-89314118eecbf8e3421a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.9908 2.3 10
  74.0217 4.8 22
  82.9475 2.9 13
  99.0025 7.4 34
  108.9855 34.3 157
  123.9964 7.3 33
  125.004 10.7 49
  132.9616 217.4 999
  144.9616 146.4 672
  151.0188 6.4 29
  155.0613 7.2 33
  158.9766 2.9 13
  159.9719 146.9 675
  160.9789 15.4 70
  162.0128 2.7 12
  163.019 9.6 44
  164.0266 10.7 49
  165.0343 6.2 28
  172.9672 56.9 261
  173.9875 5.4 24
  183.972 5.9 27
  184.966 3.9 17
  185.9872 160.7 738
  189.0217 32.5 149
  190.0298 31.9 146
  191.0369 3 13
  192.044 3.1 14
  197.9856 3.2 14
  218.0243 3.7 17
  224.999 5.7 26
  227.0129 3.6 16
  252.9931 39.9 183
  298.9984 4.7 21
//