ACCESSION: MSBNK-BAFG-CSL23111017439
RECORD_TITLE: Pyrimethanil; 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$NAME: Pyrimethanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0ue9-5960000000-adc4f8facaf017d92fd9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0341 35.1 139
  51.0227 4.4 17
  53.0384 13.3 52
  65.0383 11 43
  66.0334 8.2 32
  67.0352 23.5 93
  77.0385 31.4 125
  80.0491 33.4 132
  82.0649 52.9 210
  83.0597 4.4 17
  91.0534 2.6 10
  92.0488 11 43
  93.0564 7.7 30
  107.0601 75.4 300
  115.0534 6.2 24
  116.0484 2.6 10
  118.0531 3.1 12
  118.0632 5.6 22
  119.0596 11.5 45
  131.0587 4.2 16
  140.0486 7.1 28
  141.0561 5.7 22
  142.0642 9.9 39
  143.06 19.3 76
  154.0635 2.7 10
  156.0787 4.7 18
  159.0901 6.2 24
  166.0638 3.8 15
  167.0714 5.8 23
  168.0675 47.8 190
  181.0752 27.8 110
  182.0832 48.7 193
  183.0908 57.7 229
  185.093 2.8 11
  198.101 3.5 13
  200.118 250.9 999
//