ACCESSION: MSBNK-BAFG-CSL23111010548
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00fr-9000000000-c38457819be167801845
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  35.9997 0.5 13
  37.0079 2 55
  38.0152 1.7 47
  39.0235 13.2 368
  41.039 9.2 256
  42.0454 0.4 11
  43.019 0.6 16
  43.0281 0.4 11
  46.9691 0.7 19
  48.9843 1.3 36
  49.0078 0.5 13
  50.0155 3.1 86
  51.0235 4.3 119
  53.0389 0.8 22
  55.0546 3.3 92
  57.0705 11.8 329
  60.984 0.6 16
  61.0072 0.5 13
  62.0141 1 27
  63.0233 3.2 89
  64.031 0.4 11
  65.0384 4.2 117
  66.046 0.6 16
  69.0706 1.1 30
  70.0399 3.4 94
  72.984 19.9 555
  73.0064 1.9 53
  74.0153 31.7 884
  75.0231 35.8 999
  76.0308 1.5 41
  77.0383 3.4 94
  78.0461 0.9 25
  82.041 0.6 16
  84.9837 5.8 161
  89.0382 0.7 19
  91.0531 1.5 41
  94.0401 1 27
  98.9995 7.4 206
  102.0464 1 27
  103.0557 0.5 13
  110.9994 5.1 142
  115.0557 0.8 22
  127.9997 0.7 19
  128.0634 0.7 19
//