ACCESSION: MSBNK-BAFG-CSL23111017434
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udi-9000000000-d19ae39ce1430bbb3283
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  35.9989 0.9 22
  37.0073 2.9 72
  38.0152 2.1 52
  39.0231 9.1 228
  40.0181 1 25
  41.0259 1.5 37
  42.0339 17.9 450
  49.0072 2.7 67
  50.0152 19.8 498
  51.023 39.7 999
  52.0176 0.9 22
  53.0387 2.4 60
  54.0338 0.8 20
  61.0067 0.9 22
  62.0143 1.6 40
  63.0227 4 100
  64.0187 0.5 12
  65.0262 0.6 15
  65.0383 5.8 145
  66.0333 0.8 20
  66.0459 1.2 30
  67.029 5.4 135
  67.0405 2 50
  74.0143 1.8 45
  75.0224 1.9 47
  76.0184 0.8 20
  76.0299 0.5 12
  77.0381 6.5 163
  78.0329 0.8 20
  80.0486 0.9 22
  86.0149 0.6 15
  87.0221 1.2 30
  88.0301 1.3 32
  89.0373 2.1 52
  90.0334 0.7 17
  91.0414 0.6 15
  92.0484 0.8 20
  101.0374 0.7 17
  102.0322 0.6 15
  102.0465 0.5 12
  113.0377 3.3 83
  114.0322 1 25
  114.0451 0.8 20
  115.0537 0.7 17
  126.0438 0.7 17
  127.0521 0.9 22
  140.0482 1.9 47
  166.0586 0.4 10
  179.0609 0.6 15
//