MassBank Record: MSBNK-BAFG-CSL2311093189
ACCESSION: MSBNK-BAFG-CSL2311093189
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-014i-0960000000-3925664700ad6a7b9fb2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
70.0323 18.7 54
77.0411 5.6 16
79.0564 4.9 14
109.0646 3.5 10
110.9998 10.6 30
114.0553 7.5 21
122.0369 9.9 28
125.0157 24.5 71
137.0599 28.2 81
138.9951 81.9 237
152.0619 6.1 17
165.0555 344.6 999
167.0855 7.9 22
177.0703 4.4 12
178.0785 4.9 14
194.0733 3.9 11
195.0805 15.8 45
199.0305 7.6 22
215.0258 24.5 71
223.0758 22.9 66
227.026 16.8 48
228.0329 5.4 15
229.0417 9.5 27
230.0496 3.5 10
235.0751 9.4 27
238.0985 31.1 90
241.042 4.8 13
242.0497 74.3 215
243.0212 35.4 102
251.0705 4 11
257.0372 17.2 49
258.0448 73.3 212
266.095 8.2 23
270.0448 12.7 36
273.0679 59.9 173
286.0393 10.1 29
301.0627 60.7 175
//