ACCESSION: MSBNK-LCSB-LU135204
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1352
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9343
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9342

CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁Cl₂F₄N₃O
CH$EXACT_MASS: 371.0215
CH$SMILES: FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
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$LINK: CHEBI 83999
CH$LINK: KEGG C18490
CH$LINK: PUBCHEM CID:80277
CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72518

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.947 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15966979.0625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0a4i-3900000000-046665ea3a8e3e89dc9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0291 C3H4F+ 1 59.0292 -0.46
  70.0399 C2H4N3+ 1 70.04 -0.88
  98.9994 ClFH3N3+ 4 98.9994 0.29
  115.0542 C9H7+ 5 115.0542 -0.52
  122.9995 C7H4Cl+ 5 122.9996 -0.75
  124.0074 C7H5Cl+ 6 124.0074 -0.35
  125.0152 C7H6Cl+ 6 125.0153 -0.75
  132.9606 C5H3Cl2+ 3 132.9606 0.04
  149.0153 C9H6Cl+ 7 149.0153 -0.02
  150.023 C9H7Cl+ 7 150.0231 -0.2
  158.9762 C2H4Cl2FN3+ 5 158.9761 0.5
  171.0022 C2H9Cl2F2NO+ 7 171.0024 -1.24
  172.0053 C12N2+ 7 172.0056 -1.51
  176.9668 C7H4Cl2F+ 4 176.9669 -0.45
  177.021 C12H3NO+ 6 177.0209 0.45
  184.9917 C4H6Cl2FN3+ 6 184.9917 -0.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0291 26848.3 1
  70.0399 6370445.5 435
  98.9994 31088.7 2
  115.0542 379364 25
  122.9995 220635.1 15
  124.0074 55212.6 3
  125.0152 16430.4 1
  132.9606 17828.9 1
  149.0153 466252.5 31
  150.023 997978.4 68
  158.9762 14615760 999
  171.0022 29353.4 2
  172.0053 29606.9 2
  176.9668 227982.8 15
  177.021 15058.7 1
  184.9917 90021.8 6
//