ACCESSION: MSBNK-BAFG-CSL2311093186
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-016u-1940000000-b88a9831643678ed84ca
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  42.0419 2.5 30
  65.0445 1.4 17
  66.0501 4.3 52
  70.0325 12.2 150
  75.0263 3.3 40
  77.042 20.5 252
  79.0572 9.1 112
  81.0723 1.3 16
  89.0398 4.1 50
  90.0487 1.2 14
  92.0269 1.8 22
  93.0355 0.9 11
  94.0425 10 123
  99.0002 1.5 18
  102.0465 1.4 17
  105.0345 1.7 20
  107.0135 1.4 17
  107.0481 1 12
  109.0661 5.5 67
  111.0002 31.4 386
  114.0539 1 12
  121.029 8.8 108
  122.0363 19.4 238
  125.0155 25 307
  131.0488 1.1 13
  137.0152 1.5 18
  137.0601 20.2 248
  138.995 31.3 385
  141.0713 0.8 9
  149.0166 1.6 19
  150.0317 1.4 17
  151.0543 6.7 82
  152.0626 58 714
  162.9941 2.2 27
  163.0545 5.2 64
  164.0618 10.7 131
  165.0631 81.1 999
  166.0785 13.8 169
  167.0857 16 197
  176.0625 13.8 169
  177.0696 15.6 192
  178.0775 19.3 237
  179.0544 0.9 11
  179.0844 4 49
  180.0562 9.4 115
  181.0661 1.4 17
  186.0232 0.8 9
  187.0313 13.2 162
  192.0563 4 49
  193.0657 4.3 52
  194.0738 8.6 105
  195.08 18.7 230
  198.023 1.3 16
  199.0312 53.9 663
  201.0465 3.9 48
  205.0647 4.4 54
  206.0717 1.3 16
  207.0803 3.4 41
  208.0522 2 24
  208.089 1 12
  211.0323 1.6 19
  212.0386 11.3 139
  213.0463 1.7 20
  215.0262 35.5 437
  221.0596 1.4 17
  222.0671 1.7 20
  223.0751 13.1 161
  226.0204 2.1 25
  227.0259 58 714
  228.034 10.2 125
  229.0416 6 73
  230.0521 1.3 16
  235.0753 4.3 52
  238.0978 4.3 52
  239.0254 2.8 34
  240.0356 1.3 16
  241.0409 6.9 84
  242.0494 28.7 353
  243.021 33.8 416
  243.0587 0.9 11
  257.0371 4.9 60
  258.0445 8.3 102
  269.0357 1.1 13
  273.0744 0.8 9
//