ACCESSION: MSBNK-BAFG-CSL23111017154
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uxr-9100000000-42146285aae35acda04c
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  37.0075 3.9 70
  38.015 4 72
  39.0231 21.7 393
  40.018 0.6 10
  40.0303 0.9 16
  41.026 1.7 30
  41.0384 3.8 68
  42.0338 8.1 146
  44.0492 1.1 19
  49.0071 3.6 65
  50.0151 22.6 409
  51.023 55.1 999
  52.0182 2.2 39
  52.0305 1 18
  53.0381 3.3 59
  54.0336 2.4 43
  61.007 1.4 25
  62.0148 3.5 63
  63.0227 11.2 203
  64.0182 1.4 25
  64.0303 3.6 65
  65.0383 32.1 581
  66.0339 1.3 23
  66.0461 12.6 228
  67.0289 3.3 59
  67.0405 4.9 88
  68.0493 1.4 25
  74.0144 2.2 39
  75.0226 2.5 45
  76.0177 1.1 19
  76.0308 1.4 25
  77.0382 29.7 538
  78.0337 4.7 85
  78.0457 0.9 16
  79.0542 1.4 25
  80.0489 5.3 96
  81.0577 0.7 12
  87.0234 0.7 12
  88.0305 0.7 12
  89.0381 5 90
  90.0344 1.5 27
  91.0424 3.8 68
  91.0536 4.9 88
  92.0489 8.9 161
  93.0566 11.8 213
  102.0333 1.4 25
  102.0449 0.7 12
  104.0484 2.8 50
  105.0442 1.3 23
  106.0649 2.4 43
  107.0755 0.6 10
  113.0375 2 36
  114.0318 0.7 12
  114.046 0.9 16
  115.0538 2.1 38
  116.0483 0.6 10
  117.0443 0.6 10
  117.0551 0.7 12
  118.0521 1 18
  126.045 0.9 16
  127.0535 1.2 21
  128.0478 0.8 14
  129.0432 1.1 19
  130.0399 0.7 12
  131.0597 1.7 30
  137.0383 0.8 14
  138.0459 0.7 12
  139.0536 2.7 48
  140.0487 3 54
  150.0443 0.6 10
  151.0535 1 18
  152.0593 1 18
  153.0546 1.1 19
  155.0602 0.7 12
  163.0527 0.6 10
  164.0493 2.2 39
  165.0575 1 18
  166.062 0.8 14
  168.0663 0.6 10
  178.066 0.7 12
  191.0589 0.8 14
  192.0684 0.9 16
  205.075 1.4 25
  206.0824 0.6 10
//