ACCESSION: MSBNK-BAFG-CSL23111017312
RECORD_TITLE: Tetraconazole; LC-ESI-QTOF; MS2; 150 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$NAME: Tetraconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C13H11Cl2F4N3O
CH$EXACT_MASS: 371.0215
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS 112281-77-3
CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 12.382 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
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: splash10-03ki-9000000000-9a58aa47b3d14759d75c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0068 0.8 32
  38.0145 0.7 28
  39.0226 2.2 89
  43.0287 3.7 150
  46.9679 1.8 73
  48.9834 2 81
  51.0036 5.2 211
  59.9987 0.6 24
  61.0071 4 162
  62.0146 13.1 531
  63.0226 22.5 913
  65.0376 1 40
  70.0394 2.6 105
  72.9835 18.9 767
  74.0145 1.5 60
  75.0226 1.3 52
  82.9444 1.6 64
  85.008 0.5 20
  86.0144 1.6 64
  87.022 1.8 73
  88.0299 2.2 89
  89.0383 24.6 999
  96.9831 2.4 97
  98.9987 1.6 64
  106.9439 0.7 28
  107.0293 0.6 24
  113.0382 0.8 32
  115.0536 1.9 77
  122.9995 1.2 48
  132.9621 0.5 20
//
