ACCESSION: MSBNK-BAFG-CSL2311093188
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014l-0970000000-fa89841873911dd9738a
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  66.0497 2.4 15
  70.0322 16.3 102
  77.0412 12.5 78
  79.0562 8.6 53
  81.0719 1.6 10
  89.0409 2.9 18
  94.0416 8.5 53
  105.0341 1.7 10
  107.049 2.2 13
  109.0648 6.2 38
  110.9999 22.6 141
  114.0539 2.7 16
  121.0279 6.8 42
  122.0358 19.3 121
  125.0148 30.4 190
  137.0147 1.7 10
  137.0591 32.9 206
  138.9939 53.5 335
  150.0301 2.9 18
  151.0526 2.8 17
  152.0615 24.3 152
  162.9941 2.6 16
  163.0533 1.8 11
  164.0614 2.9 18
  165.055 159.2 999
  166.0772 9 56
  167.0846 16.3 102
  176.0594 3.6 22
  177.0693 11.5 72
  178.0768 11.4 71
  179.0846 3.3 20
  180.0566 4.4 27
  181.0633 1.6 10
  187.0301 10.3 64
  192.0553 2.7 16
  193.0641 2.9 18
  194.071 7.3 45
  195.0802 22.5 141
  199.03 27.1 170
  201.0446 4.5 28
  205.064 5.1 32
  206.0705 2 12
  207.0801 3.7 23
  208.0502 2.2 13
  208.0874 1.9 11
  212.038 10.2 64
  213.0445 2.3 14
  215.0247 40.4 253
  222.0672 2.1 13
  223.0739 26.3 165
  226.0178 3.2 20
  227.0249 48.5 304
  228.0325 9.7 60
  229.0405 11.9 74
  230.0497 2.1 13
  235.0744 11.2 70
  238.0983 17.4 109
  239.0249 3.1 19
  240.0324 2.9 18
  241.0398 8.9 55
  242.0484 67.1 421
  243.0194 45 282
  243.054 2.5 15
  251.0689 2.1 13
  257.0368 9 56
  258.0427 37.1 232
  266.0937 1.7 10
  269.034 1.6 10
  270.0449 4.1 25
  273.067 11.3 70
  286.0356 2.3 14
  301.0615 3.3 20
//