ACCESSION: MSBNK-BAFG-CSL23111017441
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$SPLASH: splash10-001i-5910000000-e68d921f11c4a09b3629
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  39.0226 2.3 26
  42.0339 42.8 495
  51.0226 2.4 27
  53.0383 13.9 160
  55.0539 2.6 30
  65.0383 10.8 125
  66.0333 11.1 128
  67.0293 8.8 101
  67.0387 13.6 157
  77.038 30.7 355
  78.0456 1.6 18
  80.0491 46.4 537
  82.0649 64.9 751
  83.0596 6.1 70
  91.0534 3 34
  92.0367 1.2 13
  92.0487 14.4 166
  93.0564 10.8 125
  94.0643 1.4 16
  104.0472 1.1 12
  105.043 1.2 13
  107.0599 79.9 924
  108.0669 1.7 19
  114.0451 1.8 20
  115.0529 7 81
  116.0479 2.5 28
  117.0559 3.1 35
  118.0525 3.8 43
  118.0628 7.3 84
  119.0594 13.3 153
  127.0519 1 11
  128.0486 2.7 31
  128.0605 1 11
  129.0684 4.1 47
  131.0591 4.7 54
  132.0793 0.9 10
  139.0529 2.4 27
  140.048 5.2 60
  141.0555 6.1 70
  142.064 10.7 123
  143.0597 24 277
  154.0638 2 23
  155.0587 1.1 12
  155.0698 0.9 10
  156.0775 10.2 118
  157.0739 1.5 17
  158.0832 1.7 19
  158.0954 1.2 13
  159.0905 6.3 72
  166.0635 6 69
  167.0714 7.9 91
  168.0673 69.8 807
  181.0747 27.3 316
  182.0828 73.3 848
  183.0906 54 625
  184.0847 2.1 24
  185.0936 3.2 37
  198.1007 3.6 41
  200.1177 86.3 999
//