ACCESSION: MSBNK-BAFG-CSL23111017152
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-9000000000-38761c164f637c0a288f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  35.9993 1 28
  37.0072 5.9 170
  38.0032 0.7 20
  38.015 4.7 135
  39.0231 20.2 583
  40.0182 0.9 25
  41.0263 1.7 49
  41.0378 1.1 31
  42.034 4.8 138
  49.007 7.4 213
  50.0152 32.8 947
  51.0115 0.4 11
  51.0229 34.6 999
  52.0177 2.7 77
  52.0303 0.5 14
  53.0134 0.7 20
  53.0382 1.6 46
  54.0338 1.4 40
  59.9986 0.4 11
  61.0072 2.8 80
  62.0149 4.3 124
  63.0226 7.9 228
  64.0183 1.1 31
  64.0306 0.7 20
  65.0261 0.6 17
  65.0388 7 202
  66.0334 1.1 31
  66.0461 2.2 63
  67.028 0.7 20
  67.0413 1.2 34
  73.0068 0.6 17
  74.015 3.6 103
  75.0112 0.5 14
  75.0225 1.9 54
  76.0184 1.5 43
  77.0382 4.1 118
  78.0336 1.4 40
  80.0492 1.5 43
  86.0148 0.7 20
  87.0227 0.9 25
  89.0378 1.7 49
  92.049 1.4 40
  93.0579 0.5 14
  98.0147 0.6 17
  113.0379 0.7 20
  114.0324 0.4 11
  126.0426 0.4 11
//