ACCESSION: MSBNK-BAFG-CSL23111017605
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00di-9500000000-8b0f2163431527d15ac7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  49.0065 0.7 37
  50.0148 3.2 170
  51.023 1.5 79
  52.0179 0.6 31
  54.0333 0.7 37
  62.0142 0.4 21
  63.0229 1.6 85
  73.0065 1.9 100
  74.0148 18.8 999
  75.0227 10 531
  76.0304 0.8 42
  77.0379 0.7 37
  84.9831 1.8 95
  85.0062 0.6 31
  86.0148 1 53
  87.0222 1.7 90
  89.0383 0.8 42
  98.0136 1 53
  99.0227 0.5 26
  102.0455 0.7 37
  110.0139 0.7 37
  110.9987 0.9 47
  111.0219 0.5 26
  113.0381 0.7 37
  115.0536 0.5 26
  122.0144 0.5 26
  126.0469 0.5 26
  134.0148 0.5 26
  137.0377 1 53
  139.0541 0.7 37
  149.0382 0.5 26
  150.0459 1.8 95
  151.0532 0.9 47
  161.0389 2.1 111
  162.0462 0.9 47
  163.0547 2.2 116
  174.046 0.5 26
  176.0612 1 53
  185.0377 2.6 138
  186.0469 2.4 127
  187.0541 5.2 276
  212.0502 0.6 31
//