ACCESSION: MSBNK-BAFG-CSL2311109308
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0543-0900000000-1a0953dbc2a9da515714
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  72.9906 5.1 21
  74.0208 9.8 40
  82.9491 7.1 29
  99.0025 9.4 39
  106.9467 2.6 10
  108.9862 71.8 298
  123.9977 8.2 34
  125.0043 18.1 75
  128.0506 3.2 13
  132.9618 240.1 999
  136.0076 2.6 10
  144.9618 138 574
  151.0201 6.9 28
  155.061 10.5 43
  156.9602 3.6 14
  158.9779 3.7 15
  159.9723 61.2 254
  160.9812 11.3 47
  163.0191 11.8 49
  164.0265 11.9 49
  165.0359 4.3 17
  172.9677 40.7 169
  173.9885 3 12
  183.9728 5.4 22
  184.9738 2.4 9
  185.9872 104.3 433
  189.0217 42.4 176
  190.0289 19.5 81
  197.9873 2.8 11
  209.9733 2.8 11
  252.9942 8.7 36
//