ACCESSION: MSBNK-BAFG-CSL23111017613
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01ri-3910000000-266d5bd8bb78f7f2491d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.0149 0.5 19
  51.023 1 39
  52.0175 0.7 27
  54.0339 8.1 318
  74.0152 4.2 165
  75.0229 25.4 999
  76.0297 0.8 31
  77.0379 1.4 55
  81.0442 4.2 165
  84.9829 1.8 70
  101.0379 0.8 31
  102.0467 1.2 47
  103.0546 0.6 23
  110.9997 23.8 936
  115.0536 0.6 23
  126.0442 0.6 23
  130.0656 0.8 31
  139.0047 9.9 389
  139.0545 0.7 27
  140.0489 0.6 23
  150.0465 1.2 47
  151.0539 3.4 133
  152.0612 2.3 90
  161.0397 0.8 31
  162.0476 1.1 43
  163.0544 8 314
  164.026 0.6 23
  164.062 0.9 35
  165.07 1.6 62
  175.0543 0.7 27
  176.0623 6.4 251
  177.0684 2.1 82
  178.0772 1.3 51
  186.0463 0.9 35
  187.055 16.8 660
  188.0625 12.1 475
  189.0705 21.1 829
  190.0659 0.9 35
  199.031 0.7 27
  201.0557 0.4 15
  202.065 1.5 58
  203.0729 1.9 74
  204.081 1.9 74
  205.0645 1.7 66
  212.0462 0.6 23
  214.0656 3.4 133
  215.072 0.6 23
  216.0815 2.2 86
  223.0313 1.3 51
  238.0417 0.5 19
  241.076 0.5 19
  242.0831 1.3 51
//