ACCESSION: MSBNK-BAFG-CSL23111017147
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00mo-9200000000-a1bb8d5cb617661f5c4e
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  37.007 2.7 25
  38.0148 2.5 23
  39.0229 17.9 167
  41.0384 7.2 67
  42.0338 15 140
  44.0496 1.6 14
  49.0068 1.8 16
  50.0149 9.9 92
  51.0229 45.1 422
  52.0176 1.4 13
  53.0381 6.6 61
  54.0333 3.1 29
  62.0146 1.3 12
  63.0226 8.9 83
  64.0173 1.2 11
  64.0302 3.6 33
  65.0383 66.2 620
  66.0459 30.4 284
  67.03 6.8 63
  67.0409 13.2 123
  68.0488 4.4 41
  75.0217 2.3 21
  77.0384 106.6 999
  78.0335 12.1 113
  79.0537 10.4 97
  80.0488 11.3 105
  81.0571 2.4 22
  81.0693 1.1 10
  82.0648 1.3 12
  89.038 12 112
  90.0328 2.1 19
  90.0456 2.4 22
  91.0523 37.4 350
  92.0489 29 271
  93.0567 73.8 691
  94.0643 4.5 42
  102.0335 2.9 27
  103.0406 1.5 14
  104.0487 7.8 73
  105.0438 3.9 36
  106.0643 6.6 61
  107.0609 1.5 14
  107.0719 1.9 17
  108.0679 1.6 14
  108.0798 2.2 20
  113.0375 1.8 16
  114.0457 1.8 16
  115.0529 5.3 49
  116.0485 2.4 22
  117.0438 2.8 26
  117.0562 3.6 33
  118.0517 11.4 106
  119.0591 1.9 17
  127.0535 2.5 23
  128.0486 1.7 15
  128.0604 1.2 11
  129.0443 1.7 15
  130.0636 1.3 12
  131.0594 14.1 132
  132.0675 2 18
  139.0532 6.4 59
  140.0483 8.4 78
  141.0561 1.1 10
  143.0602 1.9 17
  152.0478 1.1 10
  152.0608 1.3 12
  153.0613 1.5 14
  154.0639 1.9 17
  155.0599 2.3 21
  156.0677 1.5 14
  163.0534 1.1 10
  164.0489 1.8 16
  165.0566 2.2 20
  166.064 6.6 61
  167.0718 4.6 43
  168.0667 3 28
  169.076 1.6 14
  178.0655 1.5 14
  180.0803 1.2 11
  181.0753 4 37
  182.0716 2.1 19
  191.0612 1.6 14
  192.0681 8.2 76
  193.075 4.3 40
  205.0748 3.6 33
  206.0826 3.3 30
  207.092 2.2 20
  208.0862 1.4 13
  210.1027 1.3 12
//