ACCESSION: MSBNK-BAFG-CSL23111017603
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000i-2940000000-456b6ce90d7e1a468291
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  52.0182 0.6 9
  54.0337 13.5 212
  75.0221 3 47
  81.0448 34.5 542
  110.9992 23 361
  128.0495 0.9 14
  129.0437 0.7 11
  130.0643 1.3 20
  137.0151 0.6 9
  138.996 62 975
  152.0625 1.2 18
  157.0765 0.7 11
  158.0591 1.1 17
  164.0264 0.8 12
  165.07 2.1 33
  176.0619 1.8 28
  177.0694 1.6 25
  178.0776 5.9 92
  187.0538 2.1 33
  188.0608 3.1 48
  189.0703 63.5 999
  192.022 0.7 11
  199.0306 2.1 33
  203.074 1.6 25
  204.0806 10.2 160
  205.0657 5.8 91
  205.0856 1.8 28
  212.0394 1.2 18
  214.0652 1.8 28
  215.0736 1 15
  216.081 5.7 89
  217.0655 2.7 42
  217.086 0.9 14
  219.0306 1.9 29
  223.0313 11.6 182
  224.0368 1.1 17
  232.0758 2.7 42
  232.9923 3.4 53
  233.0833 3.6 56
  238.0417 5.3 83
  240.058 3.5 55
  241.0423 3.8 59
  242.0834 2.6 40
  243.0915 1 15
  250.0417 2.7 42
  251.0268 0.7 11
  251.0505 1.8 28
  252.0346 4.2 66
  259.0076 2.7 42
  266.0376 2.5 39
  268.0529 1.9 29
  277.0518 0.7 11
//