ACCESSION: MSBNK-BAFG-CSL2311093190
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Dimethomorph
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₁H₂₂ClNO₄
CH$EXACT_MASS: 387.1237
CH$SMILES: COc1ccc(cc1OC)/C(=C\C(=O)N2CCOCC2)/c3ccc(cc3)Cl
CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
CH$LINK: CAS 110488-70-5
CH$LINK: INCHIKEY QNBTYORWCCMPQP-JXAWBTAJSA-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 11.552 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 388.131
MS$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$SPLASH: splash10-0wor-1900000000-d6bc3bc3459ae68d42e0
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  42.0419 2.5 20
  65.0428 2.4 20
  66.0507 6.9 57
  70.0326 5.8 48
  74.017 1.5 12
  75.0261 6.4 53
  77.0416 20 166
  79.0564 4.4 36
  89.0402 5.7 47
  90.0469 2 16
  92.027 2.8 23
  94.0426 6.1 50
  99.0007 3.1 25
  101.0378 1.2 10
  102.0462 2.3 19
  107.0124 3.3 27
  110.9998 28.4 236
  115.0543 2.6 21
  121.0287 10.3 85
  122.0361 7.3 60
  125.015 10.1 84
  126.0467 2.6 21
  137.0592 2.3 19
  138.9955 6 50
  139.0535 2.6 21
  141.0701 1.7 14
  149.0149 2.8 23
  150.0462 3.3 27
  151.0546 18.8 156
  152.0627 119.8 999
  153.0709 1.3 10
  162.9954 1.9 15
  163.0545 25.2 210
  164.0622 42.9 357
  165.0698 76.5 637
  166.077 11 91
  167.0852 3.7 30
  173.0161 1.9 15
  175.0544 1.4 11
  176.0622 31.2 260
  177.0695 8.4 70
  178.0779 20.8 173
  180.0565 7.6 63
  181.0647 1.4 11
  186.0227 2.6 21
  187.0303 5.1 42
  189.0697 1.3 10
  192.056 4.1 34
  193.0646 1.8 15
  194.0723 8.7 72
  195.0793 2.9 24
  198.0243 2 16
  199.0308 68.2 568
  205.0626 2.2 18
  212.0376 6.4 53
  215.0248 6.1 50
  227.0252 12.8 106
  228.0313 1.3 10
  241.0391 1.9 15
  242.0489 1.7 14
  243.0209 2.9 24
//