ACCESSION: MSBNK-BAFG-CSL23111017617
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01p9-2910000000-89e0e260d7a5bc4f25e9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.0231 0.5 16
  52.0177 0.8 26
  54.0338 8.8 291
  74.0148 2.8 92
  75.0228 15.9 525
  76.0305 0.7 23
  77.0379 0.8 26
  81.0442 6 198
  84.9834 0.9 29
  101.0373 0.5 16
  102.0468 0.6 19
  103.054 1 33
  110.9994 29.6 979
  114.0441 0.5 16
  128.0498 0.6 19
  130.063 0.8 26
  139.0033 14.2 469
  139.0533 0.4 13
  140.05 0.7 23
  149.0155 0.5 16
  150.0477 0.5 16
  151.0546 2 66
  152.0614 2 66
  158.0588 0.7 23
  161.0404 0.6 19
  162.0463 0.5 16
  163.054 5.2 172
  164.0628 1.1 36
  165.0684 1.6 52
  175.0558 0.5 16
  176.0615 4.6 152
  177.0686 2.3 76
  178.0772 3.5 115
  187.0545 11.3 373
  188.0623 10.8 357
  189.0704 30.2 999
  190.0676 1 33
  198.0243 0.7 23
  199.0313 1 33
  202.0645 0.7 23
  203.0722 2 66
  204.0806 2.8 92
  205.064 2.1 69
  214.0646 3.2 105
  215.0735 0.9 29
  216.0801 2 66
  217.0652 0.6 19
  223.032 2.7 89
  232.9944 0.6 19
  238.0418 0.9 29
  241.0757 0.6 19
  242.0856 0.9 29
  243.0931 0.4 13
//