ACCESSION: MSBNK-BAFG-CSL2311109306
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-05ai-5900000000-34dd9ea1aca9fb12defa
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  48.9961 0.9 11
  72.9905 25.9 325
  73.0124 2.6 32
  74.0213 54 679
  75.0294 7.2 90
  77.0427 1.8 22
  82.9502 27 339
  83.9823 0.9 11
  84.9887 1.7 21
  88.0224 1.7 21
  89.0419 2 25
  90.0378 4.4 55
  96.9864 6.4 80
  97.9929 2 25
  99.0021 4.5 56
  99.0248 1.8 22
  100.0193 2.4 30
  101.0412 3.1 39
  102.0375 1.6 20
  106.9479 8.6 108
  108.9862 79.4 999
  109.9934 3.2 40
  111.0031 1.3 16
  114.0363 3.4 42
  123.0007 1.4 17
  123.9972 2.5 31
  125.0043 8.8 110
  126.0355 3.5 44
  127.0441 3.9 49
  128.0508 5.9 74
  129.054 1.4 17
  130.0679 0.9 11
  132.9619 63.8 802
  136.007 2 25
  144.9623 19.6 246
  151.0192 1.7 21
  153.0454 5.2 65
  154.0412 1 12
  154.0523 2.2 27
  155.0618 1.9 23
  156.9626 1.8 22
  159.9701 1 12
  160.9801 1.5 18
  162.0144 1.9 23
  164.0256 3.2 40
  172.9676 4.2 52
  185.987 1.9 23
  189.0213 5.4 67
//