ACCESSION: MSBNK-BAFG-CSL2311093330
RECORD_TITLE: Tebuconazole; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: Tebuconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₂₂ClN₃O
CH$EXACT_MASS: 307.1451
CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2
CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
CH$LINK: CAS 107534-96-3
CH$LINK: INCHIKEY PXMNMQRDXWABCY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.72 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
MS$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$SPLASH: splash10-00di-9000000000-86cc415d257e1ce4e5b8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42.0325 11.8 38
  43.0397 76.8 248
  57.0749 6.5 21
  59.0546 9.5 30
  64.0353 7.1 22
  65.0431 9.9 32
  70.0458 308.6 999
  72.9883 55.1 178
  74.0186 11.6 37
  75.0254 7.6 24
  77.0418 11.5 37
  82.0426 8.4 27
  89.0416 99.4 321
  90.0478 9.6 31
  99.0007 20.1 65
  102.0457 3.3 10
  115.0547 23.5 76
  125.0147 3.5 11
  128.0614 3.6 11
//