ACCESSION: MSBNK-BAFG-CSL23111010537
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00fr-9000000000-dfcaf753ec259ae8e538
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.9994 0.4 11
  37.0075 1.7 49
  38.0154 1.1 32
  39.0232 10.9 320
  41.0389 9.2 270
  48.9842 0.9 26
  50.0152 1.9 55
  51.0235 3.1 91
  55.0544 4.1 120
  57.0703 10.3 302
  60.9837 0.4 11
  61.0075 0.4 11
  62.0153 0.7 20
  63.023 2.6 76
  64.0317 0.4 11
  65.0389 4.1 120
  66.0458 0.5 14
  69.0694 1.3 38
  70.0403 2.3 67
  72.9841 20.2 593
  73.0063 1.3 38
  74.0153 22.4 658
  75.0231 34 999
  76.0328 1.3 38
  77.0386 4.5 132
  78.0465 0.9 26
  82.0418 0.4 11
  84.984 4.6 135
  89.038 0.6 17
  91.0541 2.1 61
  94.0414 1.8 52
  99.0001 12.9 379
  100.0073 0.6 17
  102.0486 0.7 20
  103.0537 0.5 14
  111.0002 8.4 246
  115.0558 0.8 23
  127.0553 0.5 14
  128.0032 1.1 32
  128.0631 1.4 41
  139.0063 1.4 41
//