MassBank Record: MSBNK-BAFG-CSL23111017107
ACCESSION: MSBNK-BAFG-CSL23111017107
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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: splash10-0173-9600000000-df874f645b4ebde21a7e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
37.0068 0.4 22
39.0226 2 111
50.0148 1 55
51.0226 2.5 138
55.0187 0.5 27
61.0074 1 55
62.0146 1.8 99
63.0224 6.9 382
64.03 0.7 38
65.0383 6.3 349
66.0461 0.6 33
72.9835 4 222
74.0143 1 55
75.0004 0.5 27
75.022 1.6 88
76.03 1.1 61
77.0381 14.4 799
78.0458 2 111
79.0529 1.6 88
89.038 18 999
90.0457 5.7 316
91.0539 9.3 516
93.0566 0.9 49
94.0655 0.5 27
95.0485 0.8 44
98.9988 7.6 421
101.0373 0.4 22
102.0455 1.8 99
103.0542 2.9 160
104.0496 1 55
106.0639 0.7 38
107.0491 1.4 77
110.9982 0.5 27
115.0539 6.2 344
117.0567 5.1 283
118.0639 1.1 61
119.0477 0.4 22
125.0149 4.8 266
126.0457 1 55
127.0536 1.8 99
128.0609 3 166
130.0638 0.8 44
133.0507 0.6 33
139.0536 1.7 94
146.0598 0.4 22
150.0466 0.7 38
151.0544 2.2 122
152.0611 4.7 260
153.0688 1.3 72
155.0608 0.5 27
163.0541 1.8 99
164.0612 1.8 99
165.0694 5.4 299
176.0609 2.1 116
177.0691 1.3 72
178.0767 1.8 99
181.0636 0.8 44
187.0526 0.5 27
188.0605 0.6 33
189.0697 2.4 133
190.0629 0.5 27
190.076 0.4 22
191.073 0.8 44
200.0614 0.7 38
201.0697 0.6 33
202.0759 1.2 66
203.0783 0.5 27
204.0782 0.9 49
213.068 1 55
//