ACCESSION: MSBNK-BAFG-CSL23111017303
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-a3bb952b2c5588bf85de
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0229 2.1 36
  43.0287 4.7 80
  46.9675 1.1 18
  48.9833 1.5 25
  51.0036 5.8 99
  61.0063 2.7 46
  62.0148 9.5 163
  63.0226 20.1 345
  65.0379 0.7 12
  70.0396 6.3 108
  72.9836 27 463
  74.0145 1.2 20
  75.0223 0.9 15
  82.944 2.5 42
  86.0144 1.3 22
  87.0219 1.8 30
  88.0297 4 68
  89.0384 58.2 999
  96.9832 5.8 99
  98.9988 4.6 78
  107.0285 1 17
  113.0387 0.9 15
  114.0452 0.9 15
  115.0539 7.4 127
  122.9988 5.7 97
  124.007 0.9 15
  132.9595 1.8 30
  133.044 0.6 10
  158.9747 0.7 12
//
