ACCESSION: MSBNK-BAFG-CSL2311109311
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00di-9300000000-8cd65f8b70a5fd18e22a
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  48.9938 1.9 22
  71.9838 1.4 16
  72.9905 26.2 305
  73.012 6.8 79
  74.0216 85.6 999
  75.0287 13.8 161
  77.0422 2 23
  82.9498 24.1 281
  83.9804 1.6 18
  84.9889 2.5 29
  87.0258 0.9 10
  88.0232 2.2 25
  89.0442 2.3 26
  90.0386 2.4 28
  96.9871 5.9 68
  97.9905 1.9 22
  98.0187 1.3 15
  99.0063 1.6 18
  99.0257 2.5 29
  100.0207 4.5 52
  101.0411 2.3 26
  102.0427 2.6 30
  106.9472 7 81
  108.9859 28.8 336
  109.9942 2.1 24
  111.0039 1 11
  114.0351 1.3 15
  123.9967 0.9 10
  125.0042 2.3 26
  126.035 1.8 21
  127.0435 2.4 28
  128.0517 1.4 16
  129.0575 1.4 16
  130.0652 1 11
  132.9622 13 151
  144.962 1.9 22
  154.0464 1 11
//