ACCESSION: MSBNK-BAFG-CSL23111017440
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-9000000000-fdc2f994a87a20c59f37
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.9994 0.7 21
  37.0072 4.1 128
  38.0023 0.6 18
  38.015 2.8 87
  39.0229 6.9 216
  40.0179 1 31
  41.0262 1.3 40
  42.0337 7.9 248
  49.007 5.9 185
  50.0152 31.8 999
  51.0228 20.6 647
  52.0178 1.4 43
  61.0065 1.3 40
  62.0146 2.3 72
  63.0224 2.7 84
  64.0174 0.6 18
  65.0391 1 31
  66.033 0.6 18
  67.0281 0.9 28
  74.015 3.6 113
  75.0095 0.6 18
  75.0223 1.2 37
  76.0175 0.5 15
  77.0381 0.7 21
  85.0063 0.5 15
  86.0147 0.7 21
  87.0232 0.6 18
  89.0367 0.4 12
//