ACCESSION: MSBNK-BAFG-CSL23111017615
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00g0-9600000000-4fa9e1cd273b67b3c383
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  49.0069 0.8 49
  50.0152 3.1 193
  51.0226 1.9 118
  52.0179 0.6 37
  54.0335 1.2 74
  62.015 0.5 31
  63.0224 0.9 56
  73.0072 1.5 93
  74.015 16 999
  75.0228 15 936
  76.0303 1 62
  77.0379 0.8 49
  84.9832 1.7 106
  86.0151 0.5 31
  87.0225 1.6 99
  89.0383 1.1 68
  98.0152 0.6 37
  99.023 0.4 24
  102.0466 0.6 37
  110.999 1.8 112
  111.0227 0.6 37
  113.0382 0.6 37
  115.0537 0.5 31
  122.015 0.7 43
  135.0236 0.4 24
  137.038 0.8 49
  139.0526 0.9 56
  149.04 0.7 43
  150.0458 2 124
  151.0546 0.8 49
  152.0618 0.6 37
  161.039 2.2 137
  162.0464 1.8 112
  163.0537 2.7 168
  174.0457 0.7 43
  175.0526 0.6 37
  176.0623 1.3 81
  185.038 1.6 99
  186.0464 2 124
  187.054 9.7 605
  188.0622 0.7 43
  189.0665 0.5 31
  212.0492 0.8 49
  214.0641 0.6 37
//