ACCESSION: MSBNK-BAFG-CSL23111017432
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 80 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$NAME: Pyrimethanil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₂H₁₃N₃
CH$EXACT_MASS: 199.1109
CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS 53112-28-0
CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
MS$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$SPLASH: splash10-0udl-9100000000-3b727bbb48c4177cd182
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  35.9995 0.6 12
  37.0073 1.9 40
  38.0147 1.7 36
  39.023 8.9 188
  40.0182 0.9 19
  41.026 1.9 40
  42.0341 25.3 536
  49.0071 1.9 40
  50.0151 15.1 320
  51.0231 47.1 999
  52.0175 1.1 23
  52.0308 0.5 10
  53.0382 4.7 99
  54.0335 1.2 25
  61.0082 0.8 16
  62.0151 1.2 25
  63.0227 3.9 82
  65.0381 10.8 229
  66.0334 1.4 29
  66.0456 1.9 40
  67.0291 8.2 173
  67.0402 4.2 89
  74.0148 1.5 31
  75.0224 2.6 55
  76.0176 0.7 14
  76.0306 1.1 23
  77.0382 15.2 322
  78.0336 0.9 19
  80.0481 1.3 27
  87.0225 1.4 29
  88.0301 2 42
  89.038 3.8 80
  90.0337 0.6 12
  90.0456 0.6 12
  91.041 0.7 14
  92.0486 1.7 36
  93.0565 1.6 33
  95.0595 0.6 12
  101.0382 0.8 16
  102.0332 0.8 16
  102.0444 0.6 12
  103.0403 0.6 12
  105.0441 0.6 12
  113.0381 5.4 114
  114.0331 1 21
  114.0452 2 42
  115.0532 2 42
  118.052 0.5 10
  126.0456 1 21
  127.0535 2.6 55
  128.0483 0.9 19
  128.0604 0.5 10
  140.0486 5.8 123
  142.0524 0.6 12
  154.0635 0.9 19
  155.0594 1.3 27
  166.0513 0.6 12
  179.0589 0.6 12
  180.0688 0.5 10
  181.0763 1.1 23
//