ACCESSION: MSBNK-BAFG-CSL23111017158
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0006-9500000000-755070550bfd2c5dca6f
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.0228 6 35
  41.0386 5.2 31
  42.0338 9.1 54
  44.0491 2 11
  50.0151 3.5 20
  51.0227 11.5 68
  53.0382 5.7 34
  63.0224 2.4 14
  65.0383 49.8 298
  66.0459 14.9 89
  67.0298 4.5 26
  67.0415 7.9 47
  67.0528 4.9 29
  68.0491 8.4 50
  77.0385 98.6 590
  78.0337 5.9 35
  78.0457 1.8 10
  79.054 30.8 184
  80.0491 14 83
  81.0571 2 11
  81.0692 9.4 56
  82.0646 4.9 29
  84.0805 2.1 12
  89.0379 10.7 64
  90.0333 1.8 10
  90.046 1.9 11
  91.0533 64.9 388
  92.0492 38.4 229
  93.0573 166.9 999
  94.0646 9.6 57
  102.0332 3 17
  104.0493 8.6 51
  105.044 4.5 26
  106.0644 25.6 153
  107.0602 1.7 10
  107.0719 5.3 31
  108.0796 26.8 160
  109.0751 2.2 13
  115.0531 6.1 36
  116.0486 12.1 72
  117.0446 2.2 13
  117.0568 10 59
  118.0524 49.1 293
  119.0598 19.4 116
  127.0537 2.4 14
  128.0489 2.1 12
  130.0395 2.2 13
  130.0643 2.5 14
  131.0599 24.3 145
  132.0672 14.1 84
  133.0748 5.8 34
  139.0538 2.6 15
  140.049 5.6 33
  142.0642 2.4 14
  143.0609 9.8 58
  144.0802 2.7 16
  145.0751 4.2 25
  154.0637 2.5 14
  156.0668 3.9 23
  157.075 3.1 18
  159.0919 2 11
  165.0684 3.4 20
  166.0644 8.2 49
  167.0718 17.8 106
  168.0688 9 53
  169.074 7.4 44
  170.0829 1.7 10
  180.0792 2.4 14
  181.0745 7.2 43
  182.08 6.7 40
  183.0854 7.2 43
  184.0865 5.1 30
  191.0718 2.5 14
  192.069 5.1 30
  193.0754 21.3 127
  194.0824 7.1 42
  196.0856 1.9 11
  197.0944 2.5 14
  198.1008 3.3 19
  206.0828 4.3 25
  207.0911 14.2 84
  208.0971 3.5 20
  209.106 1.8 10
  210.102 16.6 99
  224.1173 5.8 34
  226.1335 7.3 43
//