ACCESSION: MSBNK-BAFG-CSL23111010547
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0693-9700000000-c21ababbf39ee4335f2a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.023 8.1 59
  41.039 26.5 194
  55.0544 6 44
  57.0703 49.3 362
  67.0545 2.8 20
  69.0703 136 999
  70.078 19.9 146
  75.0226 2.4 17
  77.0389 6.2 45
  91.0554 3.1 22
  93.0335 4.7 34
  94.0423 2.8 20
  98.9996 21.8 160
  103.0312 1.5 11
  110.0354 1.4 10
  110.9996 20.5 150
  113.0153 13.3 97
  119.0502 1.5 11
  120.0576 1.9 13
  126.9949 55.6 408
  127.03 2.7 19
  129.0104 37.3 273
  139.0059 2.9 21
  141.0104 65.7 482
  147.08 1.6 11
  155.0263 25.3 185
  161.0972 2.8 20
  190.0998 2.3 16
  197.0726 9 66
//