MassBank Record: MSBNK-BAFG-CSL23111017099
ACCESSION: MSBNK-BAFG-CSL23111017099
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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: splash10-00n3-9400000000-9a95d1c73ae80d0b83d8
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
37.007 0.6 38
38.0155 0.4 25
39.0228 2.1 136
48.9835 0.6 38
50.0151 1.1 71
51.0226 3.3 214
55.0168 0.4 25
61.0074 0.9 58
62.0153 1.7 110
63.0223 6.5 421
64.0308 0.7 45
65.0383 5.7 369
66.0459 0.7 45
72.9835 4.4 285
74.0144 1 64
74.9997 0.4 25
75.0228 1 64
76.0311 0.9 58
77.0382 13.1 849
78.0463 1.3 84
79.0536 1 64
89.038 15.4 999
90.0461 5.6 363
91.0538 6.2 402
92.0494 0.5 32
93.0569 0.6 38
94.0644 0.5 32
98.9986 4.7 304
102.0453 1.6 103
103.0526 1.5 97
104.0489 0.7 45
105.0437 0.6 38
107.0494 1 64
113.039 0.4 25
114.0455 0.4 25
115.0532 4.7 304
117.057 2.8 181
118.0636 0.7 45
125.0145 2.4 155
126.0455 0.9 58
127.0534 0.8 51
128.0617 1.9 123
139.0539 1.4 90
150.0451 1 64
151.0538 1.8 116
152.0614 4.6 298
153.0707 0.5 32
163.0536 2.2 142
164.0612 1.5 97
165.0691 3.4 220
176.062 2.1 136
177.069 0.8 51
178.078 1 64
187.055 0.9 58
188.0593 0.7 45
189.0698 1.7 110
200.0616 0.8 51
201.0697 0.8 51
202.0757 1.1 71
204.0788 0.5 32
213.0692 0.5 32
//