ACCESSION: MSBNK-BAFG-CSL23111017610
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$SPLASH: splash10-015i-2390000000-0369230457a583652f4f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  54.0336 6.5 65
  81.0449 70.1 703
  110.9994 2.7 27
  138.9948 65.9 660
  140.0251 1.2 12
  156.0672 1.7 17
  157.0751 2.2 22
  164.0256 1.1 11
  178.0762 1.1 11
  183.0543 1.4 14
  184.0609 1.1 11
  189.0703 24.4 244
  192.0197 1.1 11
  192.0443 1.2 12
  199.0307 1.3 13
  200.0383 1.1 11
  203.0747 1.1 11
  204.0814 6 60
  205.0648 2.4 24
  205.0877 2.1 21
  206.0955 1.1 11
  216.0813 1.4 14
  217.0673 1.9 19
  219.0312 1.4 14
  223.0313 13.1 131
  224.0391 3.7 37
  225.046 1.5 15
  232.0754 4.1 41
  232.9923 2.1 21
  233.084 9.2 92
  235.0089 2.2 22
  238.0426 6.8 68
  240.0579 8.5 85
  241.0419 4.3 43
  241.0625 1.7 17
  242.0844 1.2 12
  243.092 2.2 22
  250.042 4.5 45
  251.0036 9.7 97
  251.0495 7.4 74
  252.034 22.1 221
  259.0088 44.9 450
  266.0365 4.6 46
  267.0453 2.7 27
  267.0696 4.4 44
  268.0537 99.6 999
  276.0334 2.4 24
  277.0537 1.7 17
  278.0614 8.1 81
  286.0205 1.4 14
  295.0649 1.1 11
  304.0293 1.2 12
  331.04 4.3 43
//