MassBank Record: MSBNK-BAFG-CSL23111017606
ACCESSION: MSBNK-BAFG-CSL23111017606
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-01y9-8900000000-e5a9441d28b229bd99e3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
49.0071 0.4 19
50.0146 2.6 123
51.0224 2.1 99
52.018 0.8 38
54.0334 2.3 109
62.0154 0.5 23
63.0221 1 47
73.007 1.1 52
74.0148 16.4 780
75.0229 21 999
76.0294 0.9 42
77.0388 1.4 66
81.0445 0.5 23
84.9836 2 95
87.0225 0.7 33
89.0376 1.2 57
98.0135 0.6 28
102.0462 0.7 33
110.0156 0.4 19
110.9993 3.5 166
113.038 0.9 42
115.0533 1 47
126.0453 0.8 38
137.0382 0.5 23
139.0045 1.3 61
139.0534 1 47
149.0376 0.6 28
150.0456 3.2 152
151.0536 1.9 90
152.0623 0.7 33
161.0381 1.9 90
162.0462 3.2 152
163.0544 5 237
164.053 0.8 38
174.0442 0.9 42
175.0537 0.7 33
176.0623 2.5 118
185.0379 2 95
186.0469 3.6 171
187.0546 16.7 794
188.0618 2.8 133
189.0697 0.9 42
202.0647 0.6 28
203.0704 0.4 19
212.0495 0.7 33
213.0587 0.5 23
214.0646 1 47
//