ACCESSION: MSBNK-BAFG-CSL2311109310
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-05ai-3900000000-1683c7d1a95220ebd705
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  72.9899 22.8 233
  73.012 2.6 26
  74.0211 42.3 433
  75.0289 6.3 64
  77.044 1.3 13
  82.9494 24.5 251
  84.9879 1.6 16
  88.0224 1.4 14
  89.0431 2 20
  90.0389 5.1 52
  96.9866 5.6 57
  97.9934 2.1 21
  99.0016 5.3 54
  100.0224 2 20
  101.0416 2.6 26
  102.0409 2 20
  106.9461 7.6 77
  108.9857 90.5 928
  109.9944 3.7 37
  111.0005 1 10
  114.0358 3.4 34
  123 1.2 12
  123.9971 3.6 36
  125.004 13.1 134
  126.035 4 41
  127.0436 3.7 37
  128.0502 6.6 67
  129.0562 1.4 14
  130.0649 1.3 13
  132.9617 97.4 999
  136.0082 2 20
  144.9614 39.9 409
  147.9952 1.8 18
  151.0197 2.5 25
  153.0457 5.5 56
  154.0481 2.3 23
  155.0606 4.3 44
  156.9622 2.4 24
  158.9749 1.3 13
  159.9715 1.9 19
  160.9798 3 30
  162.01 2.6 26
  163.0174 2.7 27
  164.0261 5.8 59
  172.967 8.3 85
  185.9867 6 61
  189.0217 11.5 117
//