ACCESSION: MSBNK-BAFG-CSL23111017310
RECORD_TITLE: Tetraconazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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-f65e0c4b3ea832419d13
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  37.0069 0.6 16
  38.0148 0.4 10
  39.0224 1.5 41
  43.0289 3.5 96
  46.9677 1.7 46
  48.9833 1.5 41
  51.0035 6.1 167
  59.9992 0.6 16
  61.0068 4.7 128
  62.0146 10.9 299
  63.0227 21.2 581
  65.0371 1.2 32
  70.0391 3.5 96
  72.9836 20.9 573
  74.014 1.1 30
  75.0226 0.7 19
  82.9442 1.4 38
  85.0064 0.6 16
  86.0144 1.1 30
  87.0225 1.7 46
  88.0302 3.2 87
  89.0382 36.4 999
  96.9833 4.4 120
  98.9988 2.9 79
  106.9444 0.4 10
  107.0285 0.7 19
  113.0378 0.9 24
  115.0536 2.9 79
  122.9985 2.3 63
  124.0059 0.5 13
  132.9603 0.9 24
  133.0436 0.5 13
//
