ACCESSION: MSBNK-BAFG-CSL23111010550
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00di-9000000000-98ea07eecddf35451094
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  36.0006 0.7 19
  37.0078 2.7 75
  38.0157 1.4 39
  39.0236 11 306
  41.0392 7.1 198
  43.03 0.7 19
  46.9688 0.6 16
  48.9847 1.4 39
  49.0082 0.8 22
  50.0159 4.5 125
  51.024 4.3 119
  53.04 0.5 13
  55.0555 2.2 61
  57.0705 9.2 256
  60.9854 0.8 22
  61.0082 0.6 16
  62.0159 1.1 30
  63.023 3 83
  65.0394 3.2 89
  69.0719 0.7 19
  70.0405 4.3 119
  70.0788 0.4 11
  72.9846 14.8 412
  73.0073 2.5 69
  74.0159 35.8 999
  75.0236 27.1 756
  76.0323 1.2 33
  77.0386 3.1 86
  82.0417 0.7 19
  84.9845 4.7 131
  89.0385 0.8 22
  91.0546 1.1 30
  94.043 0.8 22
  99.001 3.5 97
  100.0073 0.6 16
  102.047 0.5 13
  111.0001 2.5 69
  115.0542 0.5 13
  128.0021 0.4 11
  128.062 0.7 19
//