ACCESSION: MSBNK-BAFG-CSL2311093196
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ik9-2900000000-2773d4e7f77833b39840
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.0416 2.4 35
  66.0506 0.9 13
  70.0321 1 14
  72.987 1.3 19
  74.0185 10.3 153
  75.026 10.3 153
  76.0334 3.6 53
  77.041 5.5 81
  78.0488 1.2 17
  86.0164 2.1 31
  87.0252 3.2 47
  88.0325 1.3 19
  89.0401 7.1 105
  91.0557 0.7 10
  92.0266 0.7 10
  98.0159 4.7 69
  99.0012 1.2 17
  99.0232 4.1 61
  100.0309 0.9 13
  101.0403 0.9 13
  102.0469 6.4 95
  110.9988 1.6 23
  111.0219 1.5 22
  113.0388 4.1 61
  114.047 2.3 34
  115.0534 8.2 122
  122.0141 0.7 10
  123.0223 0.8 11
  125.0141 0.7 10
  125.0383 4 59
  126.0458 17 253
  127.0541 0.8 11
  128.0628 1 14
  137.0376 6.1 90
  138.0453 3.9 58
  139.0543 10 148
  149.0153 2.3 34
  149.0382 3.2 47
  150.0463 25.5 379
  151.0537 28.3 421
  152.0619 18.8 279
  160.0065 1.2 17
  161.0379 3.4 50
  162.0462 10.9 162
  163.0539 67.1 999
  164.061 14.5 215
  165.0699 14.5 215
  173.0149 1.3 19
  174.0459 2.7 40
  175.0528 2.9 43
  176.0613 8.5 126
  177.0676 0.7 10
//