ACCESSION: MSBNK-BAFG-CSL2311109316
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-001l-0900000000-f6e0d131b5c26ed80169
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.9892 10.1 49
  74.0202 19.4 94
  82.9496 13.5 65
  90.0376 2.4 11
  96.9856 4 19
  99.0015 6.5 31
  106.945 4 19
  108.9855 94.6 461
  114.0345 2.2 10
  123.9964 8.8 42
  125.0038 20 97
  127.0438 2.8 13
  128.0503 5.8 28
  132.9615 204.7 999
  136.0077 2.8 13
  144.9612 103 502
  147.9958 2.5 12
  151.0181 6.5 31
  153.0455 4.5 21
  154.0525 2.6 12
  155.0596 10.2 49
  156.961 3.1 15
  158.9771 2.9 14
  159.972 19.6 95
  160.9781 7 34
  162.0106 2.7 13
  163.0178 8.5 41
  164.0257 12.2 59
  172.9666 23.5 114
  183.9704 2.5 12
  185.9868 46.3 225
  189.0209 34.5 168
  190.0275 6.4 31
//