ACCESSION: MSBNK-BAFG-CSL23111017143
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$SPLASH: splash10-056u-5940000000-937081b9ea33b7554609
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  41.0382 3.2 10
  42.0337 9.7 32
  65.0382 29.5 98
  66.0458 5 16
  67.0414 3.6 12
  67.0534 11.6 38
  68.0491 9 30
  77.0382 49.3 165
  78.0331 3 10
  79.0538 34.2 114
  80.0489 14.9 49
  81.0695 18.5 62
  82.0645 9.3 31
  84.0799 4.2 14
  89.0381 6.1 20
  91.0536 71.2 238
  92.0493 50.6 169
  93.0572 186.7 626
  94.0646 10.8 36
  104.0485 11.3 37
  105.044 4.4 14
  106.0645 67.3 225
  107.0597 3.3 11
  107.0715 6 20
  108.0796 110.8 371
  109.0751 7 23
  115.0529 5.3 17
  116.0487 29.4 98
  117.0565 21.3 71
  118.0533 77.2 258
  119.0598 58.3 195
  128.0495 4.2 14
  130.064 3.8 12
  131.0595 28.3 94
  132.0677 29.4 98
  133.0752 43.6 146
  140.0478 3.1 10
  142.0641 10.5 35
  143.0595 29.9 100
  144.0798 26.5 88
  145.0751 13.9 46
  156.0673 4 13
  157.075 5.6 18
  159.0901 12.2 40
  165.0684 3.9 13
  167.0713 22.2 74
  168.0769 23.4 78
  169.0741 13.4 44
  170.0831 3 10
  180.079 3.2 10
  181.0769 8.4 28
  182.0826 15.2 50
  183.0854 15.7 52
  184.0859 24.3 81
  185.1064 13.7 45
  191.0733 4 13
  192.0786 3.9 13
  193.0758 27.5 92
  194.0831 28 93
  196.0845 4.7 15
  197.0936 7.5 25
  198.1014 8.9 29
  207.0907 19.5 65
  208.0988 10.9 36
  209.1067 25 83
  210.1018 65.3 219
  211.1099 10.7 35
  224.1179 16.7 56
  226.1338 297.8 999
//