ACCESSION: MSBNK-BAFG-CSL23111010541
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-9200000000-1da92387330e51019423
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0079 1.4 22
  38.0151 1.7 27
  39.0232 12.7 203
  41.039 20.7 331
  42.0468 0.8 12
  51.0234 1.3 20
  55.0549 11.5 184
  57.0707 23.5 376
  63.0238 2.1 33
  65.039 4.9 78
  67.0545 0.8 12
  69.0702 5.7 91
  70.0408 1.1 17
  70.0785 3.3 52
  72.9843 15.9 254
  74.0156 3.7 59
  75.0235 29.7 476
  77.0392 12.3 197
  78.0469 1.5 24
  82.041 0.9 14
  84.9853 2.3 36
  91.0546 6.4 102
  93.0348 2.2 35
  94.0412 6.3 101
  99.0002 62.3 999
  101.0383 1 16
  102.0477 1.8 28
  107.0485 0.7 11
  110.0346 0.8 12
  111.0002 44.4 711
  113.0148 3.4 54
  119.0505 0.7 11
  120.057 1.6 25
  125.0161 1.4 22
  126.9948 6.9 110
  128.0026 1.5 24
  128.0634 0.8 12
  129.0109 1.4 22
  131.0499 0.9 14
  139.0063 5.3 84
  141.0105 3.6 57
  155.0263 0.6 9
//
