ACCESSION: MSBNK-BAFG-CSL23111017602
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01ri-4910000000-4396765421463355751a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0146 1 33
  51.0231 1.2 40
  52.0182 0.8 27
  54.0337 6.8 229
  73.0072 0.4 13
  74.0149 7.2 242
  75.0231 29.6 999
  76.0292 0.7 23
  77.0382 1 33
  81.0442 2.7 91
  84.9835 2 67
  101.0382 0.4 13
  102.0466 1.3 43
  103.0543 0.5 16
  110.9996 16.2 546
  113.0386 1 33
  115.0538 1.3 43
  126.0455 0.6 20
  128.0505 0.5 16
  129.0569 0.4 13
  139.0054 5.5 185
  139.0544 1.5 50
  140.0466 0.6 20
  150.0469 2.4 80
  151.0541 4.4 148
  152.062 2.9 97
  161.0369 0.6 20
  162.0459 1.5 50
  163.0544 9.8 330
  164.0611 0.7 23
  165.071 0.6 20
  174.0463 0.5 16
  175.0545 1.3 43
  176.0622 5.7 192
  177.0696 1.2 40
  178.0764 0.8 27
  185.0389 0.5 16
  186.0469 2 67
  187.0551 26.1 880
  188.0622 9.8 330
  189.0701 9.2 310
  190.0627 0.9 30
  201.0589 1 33
  202.0659 0.5 16
  203.0739 2 67
  204.0816 1.3 43
  205.0666 0.5 16
  212.0489 0.9 30
  213.06 0.4 13
  214.0652 3.2 108
  215.0757 0.7 23
  216.0802 1.5 50
  241.0755 0.5 16
  242.0834 0.5 16
//