ACCESSION: MSBNK-BAFG-CSL23111017429
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0v03-9200000000-4f0d98779e2a514186e6
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  35.9995 0.5 11
  37.0073 2 45
  38.0154 1.5 33
  39.023 9.4 211
  40.0182 1.3 29
  41.0259 1.8 40
  42.0341 40.4 909
  49.0071 1.1 24
  50.0148 9.7 218
  51.023 44.4 999
  52.0173 0.7 15
  52.03 0.8 18
  53.0383 12.1 272
  54.0333 1.2 27
  55.0538 1 22
  62.0147 0.8 18
  63.0225 3.4 76
  65.0385 17.1 384
  66.034 2 45
  66.0455 3.7 83
  67.0306 24.4 548
  74.0149 0.8 18
  75.0222 1.8 40
  76.0179 0.6 13
  76.0297 1.1 24
  77.0383 34.6 778
  78.0326 1.1 24
  78.0453 0.7 15
  80.0485 4.1 92
  82.0642 1.2 27
  88.0298 1.7 38
  89.038 5 112
  90.0461 0.8 18
  91.0414 1.5 33
  91.0538 0.9 20
  92.0487 4.1 92
  93.0568 3.2 72
  95.0597 1 22
  101.0374 1.3 29
  102.0339 1.6 36
  102.045 1 22
  103.0406 1.7 38
  105.0437 0.7 15
  113.0373 5.1 114
  114.0456 8.3 186
  115.0414 0.6 13
  115.0531 3.9 87
  116.0484 1.2 27
  117.0559 0.7 15
  118.0506 1.1 24
  119.0593 0.9 20
  126.0449 1.1 24
  127.0532 5 112
  128.0488 1.7 38
  128.0617 1.7 38
  129.0439 0.8 18
  129.0547 0.7 15
  130.0394 1.2 27
  130.0628 0.8 18
  131.0607 0.8 18
  139.0536 1.3 29
  140.0489 13.4 301
  141.0565 2.1 47
  142.0525 0.7 15
  143.0591 1.7 38
  153.0555 0.9 20
  154.0636 2.8 62
  155.059 1.5 33
  156.0676 1.2 27
  166.0639 0.6 13
  167.0613 1.5 33
  168.0661 1.5 33
  179.0594 0.8 18
  180.0665 0.8 18
  181.0751 7 157
  182.0835 0.4 9
  183.0827 0.5 11
//