ACCESSION: MSBNK-BAFG-CSL23111017156
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-9000000000-d2cc9f7dcee5b395bd7f
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  35.9997 1 18
  37.0073 4.9 91
  38.0152 4.2 78
  39.0229 22.1 411
  40.0187 0.7 13
  40.0307 1 18
  41.0264 1.8 33
  41.0381 2.7 50
  42.0337 6.1 113
  49.0071 5.1 95
  50.015 25.8 480
  51.0229 53.6 999
  52.018 1.9 35
  52.0299 0.8 14
  53.0383 3 55
  54.0339 1.9 35
  61.0067 1.7 31
  62.0145 3.6 67
  63.0225 10.2 190
  64.018 1.6 29
  64.0304 2.2 41
  65.0263 0.6 11
  65.0382 20.4 380
  66.0349 1.4 26
  66.0459 6.8 126
  67.0284 2.7 50
  67.0409 3.8 70
  68.0493 0.6 11
  74.0156 3.5 65
  75.0098 0.6 11
  75.0228 2.8 52
  76.0177 1.2 22
  76.0296 0.7 13
  77.0383 17 316
  78.0333 2.7 50
  78.045 0.6 11
  79.0537 0.8 14
  80.0491 3.8 70
  86.0136 0.7 13
  87.0227 0.9 16
  88.03 0.6 11
  89.0382 4.2 78
  90.0348 0.8 14
  91.0417 1.8 33
  91.0533 2 37
  92.0489 4.9 91
  93.0567 3.5 65
  102.0325 0.6 11
  104.0486 1.1 20
  106.0641 0.7 13
  113.0378 1.7 31
  114.0328 0.6 11
  115.0535 1.3 24
  117.0438 0.8 14
  118.049 0.6 11
  126.0459 0.6 11
  127.0527 0.7 13
  129.0449 0.7 13
  131.0608 0.5 9
  137.0384 1.1 20
  138.0448 0.6 11
  139.0545 2.2 41
  140.0499 1.4 26
  163.0531 0.7 13
  164.0474 1.8 33
  205.0751 0.6 11
//