ACCESSION: MSBNK-Eawag-EQ01127907
RECORD_TITLE: Mefentrifluconazole; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-206f9c873f4079ffeb07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.16
  72.984 C3H2Cl+ 1 72.984 0.16
  75.0229 C6H3+ 2 75.0229 -0.06
  98.9993 ClFH3N3+ 3 98.9994 -1.16
  131.0491 C9H7O+ 3 131.0491 -0.62
  132.057 C4H7FN3O+ 3 132.0568 2.07
  133.0448 C9H6F+ 2 133.0448 -0.03
  139.0353 C8H5F2+ 2 139.0354 -0.31
  143.0488 C10H7O+ 2 143.0491 -2.39
  147.0354 C8H4FN2+ 1 147.0353 0.78
  167.0303 C9H5F2O+ 3 167.0303 -0.26
  176.0615 C9H7FN3+ 2 176.0619 -2.04
  181.0464 C10H7F2O+ 4 181.0459 2.64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.04 208568656 999
  72.984 1416127.1 6
  75.0229 1204852.4 5
  98.9993 2727349 13
  131.0491 2903642.5 13
  132.057 801891.9 3
  133.0448 9488787 45
  139.0353 2630458 12
  143.0488 2850978.8 13
  147.0354 1714761 8
  167.0303 6317042.5 30
  176.0615 786412.7 3
  181.0464 2729514.8 13
//