MassBank Record: MSBNK-BAFG-CSL23111017098
ACCESSION: MSBNK-BAFG-CSL23111017098
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
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$NAME: Mandipropamid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C23H22ClNO4
CH$EXACT_MASS: 411.1237
CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C
CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
CH$LINK: CAS
374726-62-2
CH$LINK: INCHIKEY
KWLVWJPJKJMCSH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 12.239 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 412.131
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: splash10-02bu-9400000000-305e1e3bab591dffeb2b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
37.0075 0.6 44
38.0151 0.6 44
39.023 2.4 178
50.0148 1.5 111
51.0227 4.7 350
61.0071 0.9 67
62.0144 2.6 193
63.0226 7 521
64.0299 0.8 59
65.0382 4.5 335
72.9836 3.7 275
74.015 1.1 82
75.0225 1.2 89
76.0305 0.8 59
77.0382 9.4 700
78.0463 1.3 96
79.0542 0.5 37
89.0379 13.4 999
90.0457 4.1 305
91.0538 3.8 283
93.0563 0.9 67
94.0402 0.5 37
98.9987 3.5 260
101.0375 0.4 29
102.046 1.6 119
103.0546 0.9 67
104.0486 1 74
107.0492 0.4 29
115.0536 4.3 320
117.0575 2 149
125.0134 1.1 82
126.045 1.2 89
127.0545 0.9 67
128.0612 0.8 59
139.0533 2 149
150.0472 1.6 119
151.0549 1.7 126
152.0621 2.7 201
162.0462 0.5 37
163.0541 2.6 193
164.0616 1.9 141
165.069 1.8 134
176.0617 2.2 164
177.0689 0.5 37
178.0793 0.8 59
187.0534 1.4 104
189.069 1.4 104
200.0599 0.9 67
213.0684 0.6 44
//