ACCESSION: MSBNK-BAFG-CSL2311093193
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0hka-1910000000-a8fafdafa83316cb5f40
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  42.0415 4.1 39
  65.0434 1.9 18
  66.0498 6.2 59
  70.0321 9.6 92
  74.0199 1.3 12
  75.026 4.9 47
  77.041 24.5 236
  79.0563 7.5 72
  89.0398 6.4 61
  90.0464 1.5 14
  92.0259 4.1 39
  93.0352 1.4 13
  94.0419 8.9 85
  99.0005 3 28
  102.046 1.8 17
  105.0339 1.3 12
  107.0127 3.4 32
  109.0643 3.3 31
  110.9997 35.8 345
  115.0537 1.2 11
  121.0274 12.7 122
  122.0357 14 135
  125.0151 19.1 184
  126.0477 1.4 13
  128.0621 1.1 10
  131.0477 1.1 10
  137.0579 7.2 69
  138.9944 15.7 151
  139.0531 1.4 13
  141.069 1.3 12
  149.0154 1.8 17
  150.0436 2.6 25
  151.0533 12.6 121
  152.0618 103.5 999
  162.9956 2.6 25
  163.0537 11.4 110
  164.0619 26.2 252
  165.069 73.7 711
  166.0768 14.9 143
  167.0848 11.3 109
  176.0614 24.5 236
  177.0683 15.6 150
  178.0769 28.9 278
  179.0838 2.6 25
  180.0563 11.3 109
  181.0638 1.3 12
  186.0211 2 19
  187.0302 10.9 105
  189.0686 1.4 13
  192.0559 5.3 51
  193.0633 2.3 22
  194.072 11.8 113
  195.0791 10.8 104
  198.0229 1.5 14
  199.0304 84.7 817
  201.0445 2.5 24
  205.0628 2.4 23
  207.0792 1.7 16
  208.0506 1.9 18
  211.0303 1.6 15
  212.0377 11.2 108
  215.0241 19.6 189
  221.0596 1.2 11
  222.0652 1.3 12
  223.0735 3 28
  226.0138 1.5 14
  227.0247 38.6 372
  228.0318 5.2 50
  229.0401 2.3 22
  235.074 1.3 12
  238.1005 1 9
  239.0251 1.7 16
  241.041 4.7 45
  242.0476 7.9 76
  243.019 12.3 118
  257.0335 2 19
  258.0419 1.3 12
//