ACCESSION: MSBNK-BAFG-CSL23111027496
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-cca988933983d880fe83
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  37.0076 5.3 36
  38.0153 5.7 39
  39.0231 14.4 99
  42.0212 2.5 17
  43.0292 24.3 168
  46.9683 14.9 103
  48.9839 13.7 94
  50.0152 3.6 24
  51.0042 36.9 255
  57.0139 2.6 17
  60.0003 5.1 35
  61.0074 31.1 215
  62.0154 84.8 586
  63.0233 131.8 911
  65.0385 5.1 35
  70.04 21.5 148
  71.9764 3.1 21
  72.9842 106.7 738
  74.015 11.1 76
  75.0224 7.3 50
  82.9446 13.2 91
  85.0073 3.2 22
  86.015 10.3 71
  87.0228 12.2 84
  88.0308 15 103
  89.0388 144.4 999
  96.9838 20.8 143
  98.9995 10.2 70
  102.0466 1.6 11
  106.9446 4.2 29
  107.0283 3.4 23
  113.0379 4.2 29
  114.0459 1.9 13
  115.0545 14.8 102
  122.9995 9.8 67
  132.9622 3.6 24
  133.0449 1.6 11
//
