ACCESSION: MSBNK-BAFG-CSL23111017431
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-9000000000-47203f7e36ab2e6195e9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.9993 1.3 36
  37.0071 4.8 136
  38.003 0.7 19
  38.0152 2.9 82
  39.0227 5.5 156
  40.0179 0.7 19
  41.0257 1.1 31
  42.0337 6.5 184
  49.0071 7 198
  50.0151 35.2 999
  51.0228 14.6 414
  52.0179 1 28
  54.0347 0.5 14
  61.0069 1.9 53
  62.0144 2.3 65
  63.0228 1.9 53
  64.0178 0.5 14
  65.038 0.7 19
  67.0292 0.4 11
  73.0067 0.8 22
  74.0147 3.5 99
  75.0107 0.6 17
  75.0219 1 28
  85.0063 0.6 17
  86.0145 0.8 22
//