ACCESSION: MSBNK-BAFG-CSL23111010544
RECORD_TITLE: Triadimefon; 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$NAME: Triadimefon
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-00b9-9100000000-433af5711d78adf15912
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  37.0077 1.2 34
  38.0148 1.3 37
  39.0233 8.8 254
  41.0386 10.1 292
  42.0462 0.5 14
  48.9835 0.7 20
  50.0152 1.5 43
  51.0232 2.4 69
  55.0549 4.9 141
  57.0702 10.6 306
  62.015 0.5 14
  63.0232 2 57
  65.0386 3.8 110
  66.0471 0.7 20
  69.0704 1.4 40
  70.0403 1.6 46
  70.0783 0.8 23
  72.9844 17.6 509
  73.0078 1.2 34
  74.0159 14.9 431
  75.0235 34.5 999
  76.0325 1 28
  77.0392 5.6 162
  78.0466 0.9 26
  82.0407 0.5 14
  84.9836 3.9 112
  89.0399 0.6 17
  91.0552 2.8 81
  93.0337 0.8 23
  94.0414 2.3 66
  99 19.8 573
  100.006 0.6 17
  101.0396 0.5 14
  102.0467 1 28
  103.0557 0.5 14
  111.0002 17.1 495
  125.0154 0.5 14
  126.9932 0.5 14
  127.0575 0.4 11
  128.0014 1 28
  128.062 0.6 17
  131.0497 0.5 14
  139.0062 1.6 46
  141.0125 0.6 17
//