ACCESSION: MSBNK-BAFG-CSL2311093184
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-0wmi-1900000000-73fc2aadd7d08e99774c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0425 3.6 31
  51.0289 1.4 12
  65.0432 3.2 28
  66.0507 5.4 47
  70.0328 3.4 30
  74.0182 2.4 21
  75.0257 9.9 87
  77.0412 15.1 134
  79.0572 2.2 19
  89.0404 6.1 54
  90.0489 2 17
  92.0273 3.3 29
  94.0418 3.5 31
  98.9993 2.8 24
  102.0473 2.2 19
  107.0125 4.2 37
  110.9996 20.1 178
  115.0536 4.8 42
  121.0285 8.2 72
  122.0368 3 26
  125.015 5.5 48
  126.0458 4.4 39
  128.0616 1.9 16
  138.9988 3.4 30
  139.0539 5.4 47
  141.0692 1.4 12
  149.0156 4 35
  150.0466 5.7 50
  151.0544 25.4 225
  152.0626 112.4 999
  160.007 1.5 13
  162.0472 1.6 14
  162.9948 1.2 10
  163.0547 45.1 400
  164.0624 50.3 447
  165.0701 71.5 635
  166.0768 5.8 51
  173.0166 2.8 24
  175.055 1.4 12
  176.0618 30.9 274
  177.0693 6.7 59
  178.0782 15.4 136
  180.0564 3.4 30
  186.0232 3.1 27
  187.0316 1.4 12
  192.0548 2.3 20
  194.0724 5 44
  198.0243 1.4 12
  199.0308 40.7 361
  205.0662 1.2 10
  212.0394 3 26
  215.0252 1.8 15
  227.0254 2.9 25
//