ACCESSION: MSBNK-BAFG-CSL23111017145
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-9000000000-764996f8cfa646bdc158
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  35.9992 0.9 20
  37.0072 5.4 124
  38.0147 4.9 113
  39.0231 19.3 445
  40.0173 0.7 16
  40.0308 0.6 13
  41.0258 1.4 32
  41.0382 1.4 32
  42.0337 5.2 119
  47.9989 0.4 9
  49.0069 5.9 136
  50.015 31.4 724
  51.0229 43.3 999
  52.0175 2.5 57
  52.0312 0.7 16
  53.0382 2.3 53
  54.0334 1.8 41
  61.007 2 46
  62.0146 3.9 89
  63.0226 9.2 212
  64.0173 1.2 27
  64.0296 1.4 32
  65.0253 0.8 18
  65.0383 11.8 272
  66.0337 0.9 20
  66.0459 3.4 78
  67.0288 1.6 36
  67.0411 1.9 43
  73.0071 0.6 13
  74.0142 3.6 83
  75.0096 0.7 16
  75.0226 2.4 55
  76.018 1.1 25
  76.0306 1 23
  77.038 8 184
  78.0332 1.9 43
  78.0458 0.5 11
  80.0487 2.3 53
  86.0132 0.7 16
  87.0222 0.9 20
  88.0301 0.8 18
  89.0387 2.4 55
  90.033 0.6 13
  91.0412 1.1 25
  91.0539 0.8 18
  92.049 2.5 57
  93.0565 1.3 29
  98.0154 0.5 11
  102.0335 0.5 11
  104.0484 0.7 16
  106.064 0.5 11
  113.0373 0.9 20
  114.0331 0.4 9
  115.0525 0.5 11
  137.0379 0.5 11
  139.0541 0.9 20
  140.0493 0.6 13
  150.0452 0.6 13
  152.0529 0.6 13
  164.0481 1.1 25
//