ACCESSION: MSBNK-BAFG-CSL2311093198
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0ik9-1900000000-4de2d19d8be5c71ef42a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  42.0421 1.8 23
  51.0285 3.1 41
  64.0351 1.4 18
  65.0422 3.7 49
  66.0498 3.5 46
  70.0314 2.1 27
  72.9875 0.9 11
  74.0193 4.6 60
  75.0263 12.2 161
  76.034 1.3 17
  77.0414 8.1 107
  78.0492 0.8 10
  79.0202 1.1 14
  89.0397 6.1 80
  90.0468 1 13
  91.055 1 13
  92.0278 2.3 30
  93.0347 0.9 11
  94.0413 1 13
  98.0161 1.6 21
  98.9996 2 26
  99.0237 1.9 25
  101.0405 0.9 11
  102.0466 4 52
  107.0137 2.2 29
  111.0002 9.8 129
  113.0382 1 13
  114.0468 1.7 22
  115.0544 8.7 115
  121.0282 3.9 51
  125.0161 1.3 17
  125.0386 3.1 41
  126.0462 14.2 188
  127.054 1.4 18
  128.0622 1.9 25
  137.0382 2.6 34
  138.0461 2.8 37
  139.0049 0.8 10
  139.0541 9.3 123
  149.0153 4.1 54
  149.0386 1.6 21
  150.0467 13.2 174
  151.0543 38 503
  152.0623 70.2 930
  160.0075 1.9 25
  161.0381 1.2 15
  162.0463 4.5 59
  163.0547 75.4 999
  164.0621 38.2 506
  165.0701 45.6 604
  166.0794 1.4 18
  173.0139 3.2 42
  174.0452 1.7 22
  175.055 2.8 37
  176.062 24 317
  177.0691 2.7 35
  178.0771 5.3 70
  186.023 1.6 21
  189.0706 0.8 10
  194.0742 1.1 14
  199.0309 8.5 112
//