ACCESSION: MSBNK-BAFG-CSL23111010551
RECORD_TITLE: Triadimefon; 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$NAME: Triadimefon
CH$COMPOUND_CLASS: Fungicide; Transformation_product
CH$FORMULA: C₁₄H₁₆ClN₃O₂
CH$EXACT_MASS: 293.0931
CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CH$LINK: CAS 43121-43-3
CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 12.319 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 294.1004
MS$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$SPLASH: splash10-07dp-9500000000-178dd3a190e4c7e0db74
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  37.0073 1.4 26
  38.0154 1.2 22
  39.0232 10.1 189
  41.039 32 599
  42.0473 1.3 24
  53.0392 0.6 11
  55.0545 9.6 179
  57.0705 42.3 792
  65.0392 2.5 46
  67.055 2.4 44
  69.0706 43.4 813
  70.0783 15.9 298
  72.9841 3.3 61
  74.0155 1.4 26
  74.9997 0.6 11
  75.0237 4.5 84
  77.0394 11.4 213
  91.0549 7.4 138
  93.034 4 74
  94.0423 5.2 97
  99.0004 53.3 999
  102.0462 0.8 14
  107.0498 0.7 13
  110.0371 1.1 20
  111.0004 38.2 715
  113.0158 13.2 247
  119.051 1.5 28
  120.058 2.3 43
  125.0172 1.1 20
  126.9955 38 712
  127.0304 2 37
  128.0042 0.9 16
  129.0113 16.1 301
  139.0067 4 74
  141.011 30.2 566
  147.0822 1.5 28
  155.0262 9.7 181
  161.0976 0.7 13
  175.0757 1.8 33
//