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
//