ACCESSION: MSBNK-BAFG-CSL23111010543
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-06tb-9400000000-fb477898f894c31f3f9d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.0074 1.1 16
  38.0153 1.4 20
  39.0232 11.6 171
  41.039 25.9 382
  42.0468 1.1 16
  51.0241 0.8 11
  55.0548 11.1 163
  57.0705 30.5 450
  63.0232 0.8 11
  65.0385 4.1 60
  67.0548 1.6 23
  69.0701 13.7 202
  70.0781 8.3 122
  72.9845 8.5 125
  74.0153 3.3 48
  75.0231 14.7 216
  77.039 13.8 203
  84.9844 1 14
  91.0543 8.4 123
  93.0345 4.6 67
  94.0417 6.6 97
  99.0001 67.7 999
  101.0382 0.8 11
  102.0477 1.5 22
  110.9999 50.9 751
  113.0151 7.4 109
  119.0494 1.4 20
  120.0566 1.8 26
  125.0161 1.6 23
  126.9948 16.7 246
  127.0316 0.9 13
  128.0026 0.7 10
  129.0104 5.4 79
  131.0476 0.8 11
  139.0063 6 88
  141.0099 10.3 151
  155.0267 1.9 28
  175.0774 1.4 20
//