ACCESSION: MSBNK-BAFG-CSL23111027494
RECORD_TITLE: Tetraconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-01w0-9100000000-842abd07cf34b3af1f09
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  38.0151 4.3 13
  39.0231 10.1 31
  43.0291 31.4 98
  46.9682 9.5 29
  48.984 12.5 39
  51.0043 37.9 118
  61.0073 20.5 64
  62.0153 63.6 198
  63.0233 123.2 385
  65.0386 7.5 23
  70.0399 44.7 139
  72.9843 164.1 513
  74.0154 6.9 21
  75.0226 7.2 22
  82.9452 15.4 48
  86.0152 7.7 24
  87.0227 12.9 40
  88.0308 28.8 90
  89.039 319.4 999
  96.984 41.9 131
  98.9997 37.4 116
  102.0453 3.6 11
  106.9448 6.1 19
  107.029 5.3 16
  113.0382 8.6 26
  114.0464 6 18
  115.0548 46.3 144
  122.9997 44.7 139
  124.0077 9.2 28
  132.9611 14.7 45
  133.0442 4.9 15
  158.9755 3.7 11
//
