ACCESSION: MSBNK-BAFG-CSL23111017612
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00li-2390000000-95427e1ac86be47b97de
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  54.0336 6.5 89
  81.0446 49.5 684
  110.999 4.5 62
  138.9948 49.9 690
  149.0147 0.9 12
  156.0672 1.7 23
  157.0757 1.2 16
  164.0265 1.6 22
  165.0704 1.3 17
  178.077 1.6 22
  184.0621 1.1 15
  185.0691 0.9 12
  189.0701 24.8 343
  191.0342 1.1 15
  192.0201 0.8 11
  192.0435 0.9 12
  199.03 1 13
  200.0391 1.3 17
  203.0719 0.9 12
  204.0808 5.6 77
  205.0644 2.4 33
  205.0869 1.3 17
  216.0814 1.6 22
  217.0647 1.7 23
  219.0312 1.9 26
  223.0308 10.2 141
  224.0375 2.1 29
  225.0456 1.1 15
  232.0759 2.4 33
  232.9915 1.8 24
  233.0828 6.5 89
  235.0073 1.6 22
  238.0423 6.5 89
  240.0568 5.2 71
  241.0434 3.3 45
  241.0634 0.9 12
  242.0823 1 13
  243.092 1.3 17
  250.042 3.9 53
  251.0021 8.6 118
  251.049 4.7 65
  252.034 15.2 210
  259.0083 29.8 412
  266.0366 2.4 33
  267.0431 1.4 19
  267.0672 2.5 34
  268.0535 72.2 999
  276.034 2 27
  277.0536 1 13
  278.0616 4.3 59
  286.0162 1 13
  287.0002 0.8 11
  295.0661 1.2 16
  304.0285 3.4 47
  313.0308 1 13
  331.0401 16.3 225
//