ACCESSION: MSBNK-BAFG-CSL2311109309
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-053r-1900000000-4762bcbd0a96dfd62819
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  72.9905 17.5 110
  73.0127 1.9 12
  74.0208 31.1 196
  75.0287 3.7 23
  82.9499 19.4 122
  90.0393 3.2 20
  96.9865 4.3 27
  99.0031 5.6 35
  101.0408 2.4 15
  106.9461 7.2 45
  108.9864 110.1 695
  109.9937 3.7 23
  111.001 1.7 10
  114.0347 3.5 22
  123.9971 6.3 39
  125.0044 17.1 108
  126.0374 3 18
  127.0437 4 25
  128.051 7.1 44
  132.9625 158.1 999
  136.0089 2.2 13
  144.9622 72.4 457
  147.9959 2.1 13
  151.0194 5.6 35
  153.0465 5.3 33
  155.0623 7.1 44
  156.9619 3.2 20
  158.978 2.8 17
  159.9719 5.8 36
  160.9815 4.4 27
  162.0124 3 18
  163.0191 4.4 27
  164.0272 9.7 61
  172.9674 16 101
  183.9735 1.9 12
  185.9879 17.4 109
  189.0227 22.8 144
  190.0305 2.1 13
//