MassBank Record: MSBNK-BAFG-CSL23111017616
ACCESSION: MSBNK-BAFG-CSL23111017616
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 110 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$NAME: Fenarimol
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C17H12Cl2N2O
CH$EXACT_MASS: 330.0327
CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
CH$LINK: CAS
60168-88-9
CH$LINK: INCHIKEY
NHOWDZOIZKMVAI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 11.9 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 331.04
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: splash10-002r-6900000000-475699c79d6b237b136a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0148 1.4 48
51.0227 1.5 52
52.0179 0.5 17
54.0339 3.5 122
63.0226 0.6 20
73.0071 0.7 24
74.0149 11.6 405
75.0229 28.6 999
76.0303 1.2 41
77.0386 1.2 41
81.0443 1 34
84.9836 2.5 87
87.0216 0.6 20
89.0377 0.8 27
98.0157 0.5 17
99.0216 0.4 13
102.0455 0.6 20
110.9992 7.2 251
111.0224 0.5 17
113.0376 0.5 17
114.0452 0.6 20
115.0532 0.7 24
126.0455 0.5 17
137.0381 0.9 31
139.0048 2.3 80
139.0536 1.1 38
150.0458 2.5 87
151.0538 3.2 111
152.0619 0.9 31
161.0379 2.1 73
162.0468 2.1 73
163.0541 7.4 258
164.047 0.4 13
164.0616 0.5 17
175.0531 1 34
176.062 3.9 136
185.0382 0.8 27
186.0472 3.4 118
187.0544 22.4 782
188.0621 6.1 213
189.0694 3.7 129
190.0635 0.7 24
200.0597 0.5 17
201.058 1 34
202.0635 1 34
203.0726 0.9 31
204.0805 0.4 13
212.05 0.8 27
213.0558 0.5 17
214.0649 2.2 76
216.08 0.5 17
//