ACCESSION: MSBNK-BAFG-CSL2311093195
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ik9-1900000000-7d27807e932b7ab49b7e
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42.0433 2.5 26
  64.0366 1.1 11
  65.0424 4.7 50
  66.0499 2.1 22
  70.0309 1.2 12
  72.9871 1 10
  74.0178 7.7 82
  75.0256 10.3 110
  76.0327 2.2 23
  77.0414 7.6 81
  78.0477 1.1 11
  79.0212 1 10
  86.0168 1.3 13
  87.0248 1.6 17
  89.0411 6.2 66
  90.0487 1 10
  92.0271 1.9 20
  98.0154 3 32
  98.999 2 21
  99.0234 2.7 29
  100.0304 0.9 9
  101.0388 0.9 9
  102.0466 5.7 61
  107.0124 1.6 17
  110.9998 5.9 63
  113.0391 2.3 24
  114.0466 2.5 26
  115.0544 9.9 106
  121.0281 2.8 30
  125.0152 0.9 9
  125.0384 3.6 38
  126.0463 18 193
  127.0532 1.7 18
  128.0621 1.7 18
  137.0383 3.7 39
  138.0462 4.8 51
  139.0537 12.7 136
  149.0144 4.5 48
  149.0388 2.2 23
  150.0463 21.1 227
  151.0539 41.7 448
  152.0621 53 570
  160.0064 2.2 23
  161.0383 1.3 13
  162.0472 7.3 78
  163.0544 92.8 999
  164.0619 25.7 276
  165.0698 36.8 396
  173.0144 3.1 33
  174.0459 1.7 18
  175.0534 3.6 38
  176.0614 19.3 207
  177.0689 2.4 25
  178.0778 2.9 31
  186.0248 1 10
  199.0311 2.7 29
//