MassBank Record: MSBNK-BAFG-CSL23111017611
ACCESSION: MSBNK-BAFG-CSL23111017611
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-000i-3980000000-aad5100564a01fa16cc9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
54.0336 11.4 140
75.0227 1.1 13
81.0449 55.2 679
110.9993 10.3 126
128.0482 1.2 14
130.064 1.1 13
138.9953 81.1 999
149.015 0.9 11
156.0672 1.3 16
157.0744 1 12
158.0595 0.9 11
164.025 1.3 16
165.0689 1.8 22
176.0622 1.1 13
177.0692 1.1 13
178.0773 3.3 40
184.0622 1.1 13
188.0621 1.7 20
189.0703 54.6 672
190.0757 1 12
192.0209 1.5 18
199.0315 2.1 25
203.0739 1.9 23
204.0812 11.4 140
205.0652 4.5 55
205.0881 2 24
206.0744 1 12
212.0383 1.6 19
214.0639 1.1 13
215.0739 1 12
216.0815 5 61
217.0643 2.6 32
217.0894 1.1 13
219.0325 1.4 17
223.0314 17.3 213
224.0389 2.6 32
232.0759 4.2 51
232.9925 3.3 40
233.0836 7.8 96
238.0421 8.5 104
240.0577 6.2 76
241.0427 6.2 76
241.0644 0.8 9
242.0828 1.9 23
243.0911 1.7 20
250.0406 4.1 50
251.002 1.2 14
251.05 3.9 48
252.0347 13 160
259.0074 9.4 115
266.0364 3.6 44
267.0459 1.5 18
267.0694 1.4 17
268.0528 12.7 156
277.0536 1.3 16
278.0606 2.5 30
//