ACCESSION: MSBNK-BAFG-CSL23111017433
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00o0-9700000000-e9c4447a824d7ad6956f
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  37.007 0.6 11
  38.0146 0.6 11
  39.0231 4.5 83
  41.0259 0.8 14
  42.0341 47.6 885
  50.0152 1.8 33
  51.0228 10.6 197
  53.0384 21.6 401
  54.0336 0.7 13
  55.0538 2.7 50
  56.049 0.8 14
  63.0219 1.1 20
  65.0384 19.3 359
  66.0336 6.4 119
  66.0452 2.5 46
  67.0326 33 613
  77.0384 53.7 999
  78.0335 1.1 20
  78.0456 1.3 24
  80.0491 20.1 373
  82.0647 16 297
  83.0602 2.4 44
  89.0381 1.7 31
  90.0335 0.7 13
  91.0413 1 18
  91.0535 2.9 53
  92.0375 1.4 26
  92.0485 10.3 191
  93.0567 9.6 178
  94.0638 0.6 11
  95.0592 1 18
  102.0333 1.1 20
  103.0413 1.6 29
  104.0481 2.3 42
  105.0437 1.9 35
  107.0595 9.5 176
  108.067 0.6 11
  113.0372 0.9 16
  114.0452 7.3 135
  115.0535 8.8 163
  116.0484 2.4 44
  117.0563 3.3 61
  118.0512 3.7 68
  118.0638 1.7 31
  119.0596 5.5 102
  127.0531 2.3 42
  128.049 2.7 50
  128.06 2.1 39
  129.0438 0.8 14
  129.0555 0.9 16
  129.0679 1.3 24
  130.0392 0.8 14
  130.0645 1 18
  131.0594 3 55
  132.0671 0.9 16
  139.053 2.3 42
  140.0487 13.5 251
  141.0566 10.6 197
  142.0523 1.4 26
  142.0628 2.9 53
  143.0592 7.8 145
  154.0639 3.8 70
  155.0592 2.5 46
  156.0676 5.4 100
  157.0746 1.5 27
  158.0881 1.4 26
  159.0911 1.5 27
  166.0634 2.7 50
  167.0592 2 37
  167.07 3.3 61
  168.0673 29 539
  180.0668 0.6 11
  181.0753 40.8 759
  182.0831 19.6 364
  183.0905 5 93
  184.0856 1.5 27
  185.0951 0.6 11
  198.1009 2.3 42
  200.1161 3.4 63
//