ACCESSION: MSBNK-BAFG-CSL23111017436
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ftf-9400000000-c57ffd343912906a68a3
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  37.0073 1.5 24
  38.015 1 16
  39.0229 7.8 127
  40.0177 0.7 11
  41.026 1.2 19
  42.034 54.5 891
  50.0147 4.3 70
  51.0229 26.3 430
  53.0385 21.4 349
  54.0335 1.2 19
  55.054 2 32
  56.0487 0.6 9
  63.0227 2.1 34
  65.0383 21.9 358
  66.0336 4.2 68
  66.0452 4 65
  67.0318 35.9 586
  75.0226 1 16
  76.0294 0.6 9
  77.0385 61.1 999
  78.0335 1.6 26
  78.0448 1.3 21
  80.0488 8.6 140
  82.0646 5.5 89
  83.0597 1.1 17
  88.03 1.2 19
  89.0376 3.8 62
  90.0449 0.8 13
  91.0414 0.7 11
  91.0531 2.2 35
  92.0488 10.3 168
  93.0566 7.3 119
  95.0596 1.3 21
  101.037 0.9 14
  102.0332 1.7 27
  103.0409 2.3 37
  104.0489 2.3 37
  105.0441 1.4 22
  107.0589 2.1 34
  113.037 3.1 50
  114.0457 9.7 158
  115.0532 7.7 125
  116.0474 2.8 45
  117.0566 2.9 47
  118.0514 2 32
  119.0593 2.2 35
  127.0528 3.6 58
  128.0483 3.6 58
  128.0603 2.6 42
  129.0435 1.4 22
  129.0551 1.3 21
  130.0393 1 16
  130.0637 0.7 11
  131.0596 2 32
  139.0529 2.8 45
  140.0488 21.2 346
  141.056 6.3 103
  142.052 2.2 35
  143.0601 3.8 62
  153.056 0.8 13
  154.0643 6.8 111
  155.0597 2.5 40
  156.0669 3 49
  157.075 0.9 14
  159.0896 0.8 13
  166.0643 1.8 29
  167.0582 2.8 45
  168.0668 6.7 109
  179.0603 0.7 11
  180.0671 2 32
  181.0752 29.2 477
  182.0828 4 65
  184.0881 0.8 13
  198.1008 0.6 9
  200.1174 1.2 19
//