ACCESSION: MSBNK-Eawag-EQ372304
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3723

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$EXACT_MASS: 371.02153
CH$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$LINK: CHEBI 81782
CH$LINK: KEGG C18490
CH$LINK: PUBCHEM CID:80277
CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72518
CH$LINK: COMPTOX DTXSID8034956

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 372.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-2900000000-93cf02c11c3d24f894ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0292 C3H4F+ 1 59.0292 -0.08
  70.04 C2H4N3+ 1 70.04 -0.34
  89.0382 C2H4FN3+ 2 89.0384 -2.21
  98.9995 ClFH3N3+ 2 98.9994 0.56
  115.0542 C9H7+ 2 115.0542 0.03
  122.9996 C7H4Cl+ 2 122.9996 0.21
  124.0075 C7H5Cl+ 2 124.0074 0.33
  125.0153 C7H6Cl+ 2 125.0153 0.45
  132.9606 C5H3Cl2+ 2 132.9606 -0.31
  134.0524 C4H6F2N3+ 2 134.0524 0.15
  149.0154 C9H6Cl+ 2 149.0153 0.64
  150.0231 C9H7Cl+ 2 150.0231 0.47
  158.9763 C2H4Cl2FN3+ 3 158.9761 1.12
  170.029 C4H7ClF2N3+ 3 170.0291 -0.63
  176.9669 C7H4Cl2F+ 3 176.9669 0.23
  184.992 C9H7Cl2+ 4 184.9919 0.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0292 36307 1
  70.04 7562914 381
  89.0382 26314.9 1
  98.9995 36830 1
  115.0542 472927.4 23
  122.9996 249874.7 12
  124.0075 50033.7 2
  125.0153 24013.6 1
  132.9606 23636.9 1
  134.0524 21192.1 1
  149.0154 586355.4 29
  150.0231 1343702.4 67
  158.9763 19812186 999
  170.029 20464.1 1
  176.9669 335382.1 16
  184.992 161292.8 8
//