MassBank Record: MSBNK-BAFG-CSL2311093194
ACCESSION: MSBNK-BAFG-CSL2311093194
RECORD_TITLE: Dimethomorph; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0w29-1900000000-8194ed35249d0a23de54
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
65.0404 3 28
66.0499 4.1 39
70.0314 3.3 31
74.0176 2.8 27
75.0253 10.2 98
76.0337 1.5 14
77.0413 12.4 119
79.0562 1.1 10
89.0401 6.6 63
90.0462 1.7 16
92.0273 3.2 30
94.043 1.4 13
98.9999 2.5 24
99.0228 1.8 17
102.048 2.7 26
107.013 2.9 27
110.9991 14.7 141
113.0382 1.1 10
114.0475 1.3 12
115.0543 6.8 65
121.0277 6.6 63
122.0362 1.7 16
125.0153 2.2 21
125.0376 2.7 26
126.0467 9.5 91
127.0528 2.1 20
128.0614 2.5 24
138.0459 2.5 24
139.0018 1.9 18
139.0548 6.5 62
149.0153 4.6 44
149.0374 1.5 14
150.0463 12.5 120
151.0544 28.1 271
152.0621 103.5 999
153.0673 1.1 10
160.0049 1.8 17
162.045 3.5 33
163.0548 66 637
164.0622 48.6 469
165.0699 56.2 542
166.0768 2.6 25
173.0142 3.6 34
175.053 2.4 23
176.062 29.2 281
177.0691 4.7 45
178.0779 9.5 91
180.0568 1.3 12
186.0215 2.7 26
187.0303 1.1 10
194.0715 2.5 24
199.0306 17.7 170
205.0655 1 9
212.0383 1.8 17
//