ACCESSION: MSBNK-BAFG-CSL23111017146
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0v03-9200000000-b3fa49c08bfa36087167
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  37.007 2.7 41
  38.015 3.4 52
  39.023 22.7 352
  40.0179 0.6 9
  40.0307 0.7 10
  41.0263 1.3 20
  41.0382 5.2 80
  42.0338 12.3 190
  44.0494 1.7 26
  49.0067 3.5 54
  50.0146 17.1 265
  51.0229 59.8 927
  52.0176 1.7 26
  52.0299 0.9 13
  53.0384 5.8 89
  54.0335 2.4 37
  61.0068 0.8 12
  62.0148 2.3 35
  63.0226 11.5 178
  64.0181 1.9 29
  64.0302 4.5 69
  65.0383 45.6 707
  66.0334 0.9 13
  66.046 23.4 362
  67.0288 5.6 86
  67.0413 10 155
  67.0523 1 15
  68.0492 2.2 34
  74.0144 1 15
  75.0228 3.2 49
  76.0172 0.9 13
  76.0305 1.8 27
  77.0383 64.4 999
  78.0333 8 124
  78.0461 1.1 17
  79.0537 3.9 60
  80.0491 9.7 150
  81.0569 1.1 17
  87.022 0.6 9
  88.0301 0.6 9
  89.0378 7.5 116
  90.0329 2 31
  90.0453 1.3 20
  91.0415 6.3 97
  91.0532 13.9 215
  92.0488 19.6 304
  93.0567 29.4 456
  94.0645 1.4 21
  102.0321 1.5 23
  103.0416 1.6 24
  104.0486 5.4 83
  105.0434 2.5 38
  106.0649 5.4 83
  107.0592 0.7 10
  107.0724 0.9 13
  113.0382 1.8 27
  114.046 0.8 12
  115.0534 5.2 80
  116.0485 1.5 23
  117.0446 1.4 21
  117.0564 1 15
  118.0515 4.4 68
  126.0444 1.2 18
  127.0533 2.4 37
  128.0486 1.2 18
  129.0445 1.3 20
  130.0396 1.1 17
  131.0595 6.4 99
  138.0456 1.5 23
  139.0524 7.7 119
  140.0483 5.4 83
  141.0563 1.2 18
  143.0629 0.9 13
  151.0526 0.9 13
  152.0605 1.1 17
  153.057 1 15
  154.0632 1.7 26
  155.058 1.7 26
  163.0549 0.8 12
  164.0491 3.2 49
  165.0564 1.9 29
  166.0633 3.1 48
  167.0726 0.8 12
  168.0689 1.3 20
  169.0743 0.9 13
  178.065 0.8 12
  179.0648 1.1 17
  180.0804 1.1 17
  181.0748 1.3 20
  182.0698 0.8 12
  183.0779 1.1 17
  190.063 0.7 10
  191.0602 1.5 23
  192.0673 3.5 54
  193.0756 1.1 17
  205.0744 3.5 54
  206.0819 1.5 23
  207.0926 0.8 12
//