ACCESSION: MSBNK-BAFG-CSL23111017604
RECORD_TITLE: Fenarimol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000i-2920000000-08c630ceef99757fa72f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0173 0.6 11
  54.0339 10.7 208
  74.0147 1.5 29
  75.0229 8.5 165
  77.0381 0.8 15
  81.0444 14 273
  84.9838 0.9 17
  102.0465 0.6 11
  110.9994 33.2 647
  128.048 1 19
  130.0644 0.9 17
  138.9992 30 585
  151.053 1.3 25
  152.0611 1.8 35
  158.0583 1 19
  163.0542 2.4 46
  164.0257 0.8 15
  165.0699 2.1 40
  176.0613 4.1 79
  177.0694 2.4 46
  178.0772 5.1 99
  187.0539 6.1 119
  188.0623 7.6 148
  189.0701 51.2 999
  190.065 1.4 27
  198.0243 0.8 15
  199.0312 0.9 17
  202.0637 1.1 21
  203.073 2.7 52
  204.0814 6.4 124
  205.0641 4.1 79
  206.0712 0.5 9
  212.0399 0.8 15
  214.0651 2.7 52
  215.0728 1.1 21
  216.0808 3.9 76
  217.0647 0.7 13
  217.0878 0.8 15
  219.0319 0.7 13
  223.0308 6.3 122
  225.0442 0.5 9
  232.0762 1.6 31
  232.9918 1.2 23
  238.0416 2.5 48
  240.0561 1.2 23
  241.041 0.7 13
  241.0765 1.2 23
  242.0836 2 39
  243.0907 0.6 11
  250.0421 1.3 25
  251.0251 0.5 9
  252.034 0.6 11
  266.0379 1.3 25
//