ACCESSION: MSBNK-BAFG-CSL23111017157
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00mo-9300000000-90472deab29f6d7f7588
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  37.007 1.8 14
  38.0155 1.4 11
  39.0228 11.4 94
  41.0386 6.3 52
  42.0337 12.6 104
  44.0492 1.8 14
  50.0148 6.2 51
  51.0228 24.7 205
  53.0381 5.3 44
  54.0335 1.9 15
  63.0224 6 49
  64.0304 2.8 23
  65.0383 59.8 497
  66.0462 27.4 228
  67.0295 6.5 54
  67.0409 11.2 93
  67.053 1.7 14
  68.0489 6.9 57
  75.022 1.3 10
  77.0384 111.9 931
  78.0333 8.2 68
  78.045 1.9 15
  79.0538 18.8 156
  80.0489 11.8 98
  81.0566 2.5 20
  81.0695 3.6 29
  82.0638 2 16
  89.0378 11.5 95
  90.0333 2 16
  90.0456 2.6 21
  91.0528 55.6 462
  92.0489 28.6 238
  93.0571 120 999
  94.0639 5.7 47
  102.0335 2.8 23
  103.0404 2.1 17
  104.0485 7.5 62
  105.0438 3.7 30
  106.0644 11.5 95
  107.0595 1.8 14
  107.0715 2.8 23
  108.069 4.4 36
  108.0787 4.7 39
  115.0533 6.4 53
  116.0353 2.2 18
  116.0483 5.7 47
  117.0557 8.4 69
  118.0522 25.6 213
  119.059 6.1 50
  127.0532 2 16
  128.0489 2.6 21
  128.0606 1.5 12
  129.0445 1.4 11
  129.0564 1.3 10
  130.0389 1.8 14
  130.0641 2.1 17
  131.0594 20.3 168
  132.0678 4.4 36
  133.0751 2 16
  139.0531 3.9 32
  140.0479 6.1 50
  141.0567 1.4 11
  142.0575 1.9 15
  143.0596 3.6 29
  152.0541 2.1 17
  153.0556 1.2 9
  154.0644 2.1 17
  155.0583 2 16
  156.0692 2.9 24
  165.068 1.5 12
  166.0641 8.9 74
  167.0716 8.8 73
  168.0682 3.9 32
  169.0759 4.5 37
  179.0636 1.6 13
  180.0783 2.5 20
  181.0751 6.9 57
  182.0699 2.8 23
  182.0823 2 16
  183.0788 1.9 15
  184.0866 1.3 10
  190.0649 1.6 13
  192.0662 7.4 61
  193.0749 10.3 85
  194.0824 1.5 12
  205.0748 3 24
  206.0827 5.6 46
  207.0908 5.8 48
  208.0858 2.4 19
  210.1021 4.5 37
  226.1315 1.6 13
//