ACCESSION: MSBNK-BAFG-CSL2311109318
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00di-9500000000-dfa780bf9b44683bbdba
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  48.9938 1.3 17
  71.9824 0.8 10
  72.9901 27.6 366
  73.0122 5 66
  74.0215 75.2 999
  75.0291 11.9 158
  76.029 1 13
  77.0435 2.2 29
  82.9497 24.8 329
  83.9818 1.5 19
  84.9888 1.9 25
  87.0253 1 13
  88.023 1.5 19
  89.0417 2.6 34
  90.0362 3.4 45
  96.9867 5.6 74
  97.9943 1.2 15
  99.0051 1.9 25
  99.0259 1.9 25
  100.0225 3.2 42
  101.0415 2.9 38
  102.0394 1.2 15
  106.9468 6.5 86
  108.9861 44 584
  109.9936 2.3 30
  114.0351 2.2 29
  123.0006 1.3 17
  123.9959 1.1 14
  125.0046 2.6 34
  126.0362 2.8 37
  127.0434 2.3 30
  128.0504 2.9 38
  129.0548 1.5 19
  130.0668 1 13
  132.9622 22.1 293
  144.9626 4 53
  153.0467 2.1 27
  154.041 0.9 11
  164.027 1.7 22
  189.0215 0.8 10
//