ACCESSION: MSBNK-BAFG-CSL2311093187
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0w29-1900000000-c6771f81b20d8161c289
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0427 1.5 17
  64.0338 0.9 10
  65.0428 3.3 39
  66.0497 1 11
  70.0312 1.2 14
  72.9858 1.2 14
  74.0177 8.9 105
  75.025 12.7 150
  76.0337 3.1 36
  77.0403 7.3 86
  78.0499 1.7 20
  86.0181 1.6 19
  87.0242 2.3 27
  88.0318 1.1 13
  89.0401 6.7 79
  92.0262 1.1 13
  98.0157 3.6 42
  99.0009 1.7 20
  99.023 2.9 34
  100.0311 1.1 13
  102.0468 5.5 65
  107.0126 0.9 10
  110.9995 3.4 40
  111.0197 1.3 15
  113.038 3.5 41
  114.0458 2.3 27
  115.0543 10.1 119
  121.0291 1.3 15
  123.023 1.1 13
  125.0383 5.5 65
  126.0461 19.5 231
  127.0538 2.1 24
  128.0612 1.5 17
  137.038 5.4 64
  138.0465 3.9 46
  139.0543 10.7 127
  149.0143 3.2 38
  149.0394 3.3 39
  150.0461 29.5 350
  151.0538 38.5 457
  152.0616 36.3 431
  160.0061 1.1 13
  161.0377 2.5 29
  162.0458 10.4 123
  163.0543 84.1 999
  164.0614 19.9 236
  165.0695 24.9 295
  173.0146 2 23
  174.0465 3.5 41
  175.0545 2.9 34
  176.061 15.9 188
  177.0684 1.6 19
  178.0781 1.4 16
//