ACCESSION: MSBNK-BAFG-CSL23111010539
RECORD_TITLE: Triadimefon; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-072a-9100000000-1ad93a939b79e34eaca5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0072 1.7 47
  38.015 1.5 41
  39.0233 10.2 283
  41.039 15.4 428
  42.0462 0.5 13
  48.9839 0.9 25
  50.0157 1.1 30
  51.0231 2 55
  53.0389 0.5 13
  55.0548 8.4 233
  57.0704 15.5 431
  63.0234 1.8 50
  65.0393 3.7 102
  66.0468 0.7 19
  67.0546 0.6 16
  69.0698 2.3 64
  70.0399 1.1 30
  70.0791 1.5 41
  72.9842 17.7 492
  74.0158 9.1 253
  75.0032 0.4 11
  75.0235 32.9 915
  76.0295 0.9 25
  77.0385 8 222
  78.0467 1.1 30
  82.0397 0.6 16
  84.9846 3.4 94
  89.039 0.6 16
  91.0553 3.8 105
  93.0339 1 27
  94.0416 4 111
  99.0002 35.9 999
  100.0083 0.6 16
  101.0394 0.8 22
  102.0474 1 27
  103.0559 0.5 13
  111.0002 27.2 756
  113.0157 1.2 33
  115.0557 0.4 11
  125.0161 0.6 16
  126.9947 1.6 44
  127.054 0.8 22
  128.0002 1.8 50
  128.0628 0.5 13
  129.0112 0.5 13
  131.0513 0.4 11
  139.0061 2.4 66
  141.0104 0.9 25
//