ACCESSION: MSBNK-BAFG-CSL2311109307
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-05gi-8900000000-3466215d1b2f20519460
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  48.9947 1.3 18
  72.99 28.6 403
  73.0121 4.1 57
  74.0214 70.8 999
  75.0288 10.9 153
  77.0429 2.1 29
  82.9498 27.5 388
  83.9804 1.4 19
  84.9878 2.4 33
  88.0212 1.5 21
  89.0428 1.9 26
  90.0387 4.6 64
  96.9869 6.4 90
  97.9957 1.8 25
  99.003 2.9 40
  99.0243 2.5 35
  100.0227 3.1 43
  101.0411 3.6 50
  102.036 1 14
  102.0489 1.2 16
  106.9472 8.1 114
  108.9862 70.6 996
  109.9935 3.8 53
  111.0009 0.9 12
  114.0358 2.9 40
  123.0002 1.2 16
  123.9987 2 28
  125.0044 6.4 90
  126.0362 3.7 52
  127.0432 4.2 59
  128.0508 4 56
  129.0503 1 14
  130.0671 0.8 11
  132.9621 42.9 605
  136.0073 1.8 25
  144.9617 11.1 156
  147.9954 1.3 18
  151.0193 1.2 16
  153.0447 2.8 39
  154.0489 2.2 31
  155.0637 1.2 16
  162.0113 1.6 22
  164.0266 2.7 38
  172.9688 2.2 31
  189.0236 2.3 32
//