ACCESSION: MSBNK-BAFG-CSL23111017149
RECORD_TITLE: Cyprodinil; 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$NAME: Cyprodinil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.1266
CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS 121552-61-2
CH$LINK: INCHIKEY HAORKNGNJCEJBX-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 10.83 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$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$SPLASH: splash10-004i-7980000000-5615856d8bd9476aad64
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0339 7.6 18
  51.0227 5 12
  65.0385 31.5 76
  66.0462 7.4 18
  67.0419 4.2 10
  67.0541 5.8 14
  68.0492 6.8 16
  77.0387 57.4 140
  79.0541 26 63
  80.0492 12.2 29
  81.0697 12 29
  82.0649 6 14
  89.0382 6.2 15
  91.0539 55.1 134
  92.0497 36.9 90
  93.0574 145.4 354
  94.0649 7.3 17
  104.049 7.4 18
  106.065 40.2 98
  108.0798 73.5 179
  109.0766 5.6 13
  115.0533 4.9 11
  116.049 17.6 42
  117.0566 14.8 36
  118.0541 62.2 151
  119.0603 36.9 90
  131.0601 20.6 50
  132.0682 20.5 50
  133.0757 31.4 76
  142.0648 5.2 12
  143.0608 17.9 43
  144.0805 18 43
  145.0753 8.2 20
  159.0911 7.6 18
  167.072 15.6 38
  168.0774 13.5 32
  169.076 9.1 22
  181.0773 6.4 15
  182.0833 10.2 24
  183.0855 13.3 32
  184.087 15.9 38
  185.1071 12.5 30
  193.0758 19.3 47
  194.0837 19.6 47
  197.0953 5.3 12
  198.1027 6.7 16
  207.0917 12.9 31
  208.0987 7.2 17
  209.1071 15.5 37
  210.1027 42.8 104
  211.1104 6.4 15
  224.1175 9.2 22
  226.1347 409.2 999
//