ACCESSION: MSBNK-Eawag-EQ01127904
RECORD_TITLE: Mefentrifluconazole; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11279

CH$NAME: Mefentrifluconazole
CH$NAME: 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅ClF₃N₃O₂
CH$EXACT_MASS: 397.0805
CH$SMILES: CC(CN1C=NC=N1)(C2=C(C=C(C=C2)OC3=CC=C(C=C3)Cl)C(F)(F)F)O
CH$IUPAC: InChI=1S/C18H15ClF3N3O2/c1-17(26,9-25-11-23-10-24-25)15-7-6-14(8-16(15)18(20,21)22)27-13-4-2-12(19)3-5-13/h2-8,10-11,26H,9H2,1H3
CH$LINK: CAS 1417782-03-6
CH$LINK: CHEBI 144539
CH$LINK: PUBCHEM CID:71230671
CH$LINK: INCHIKEY JERZEQUMJNCPRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32699369

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-427
AC$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 11.563 min

MS$FOCUSED_ION: BASE_PEAK 398.0878
MS$FOCUSED_ION: PRECURSOR_M/Z 398.0878
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 3.11.0.1

PK$SPLASH: splash10-00di-9100000000-a9e024304086de1621d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.39
  98.9994 ClFH3N3+ 3 98.9994 0
  126.9944 C6H4ClO+ 3 126.9945 -0.59
  134.0528 C9H7F+ 2 134.0526 1.01
  162.0476 C10H7FO+ 3 162.0475 0.49
  163.0552 C5H7F2N3O+ 3 163.0552 0.23
  167.0302 C9H5F2O+ 3 167.0303 -0.54
  181.0465 C10H7F2O+ 4 181.0459 2.98
  182.0537 C10H8F2O+ 3 182.0538 -0.38
  269.0374 C16H10ClO2+ 3 269.0364 3.84
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.0399 278651296 999
  98.9994 974622.9 3
  126.9944 1990950.9 7
  134.0528 1489995.6 5
  162.0476 2968955.2 10
  163.0552 1025339.4 3
  167.0302 1192227.1 4
  181.0465 889811.2 3
  182.0537 24546456 88
  269.0374 1960114.8 7
//