ACCESSION: MSBNK-Eawag-EQ01127905
RECORD_TITLE: Mefentrifluconazole; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-a1b549107aeea3da0dc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.5
  98.9994 ClFH3N3+ 3 98.9994 -0.23
  132.0572 C4H7FN3O+ 3 132.0568 3.11
  133.0453 C9H6F+ 2 133.0448 3.53
  134.0529 C9H7F+ 2 134.0526 1.81
  162.0477 C10H7FO+ 4 162.0475 1.15
  163.0553 C5H7F2N3O+ 3 163.0552 0.51
  167.0304 C9H5F2O+ 3 167.0303 0.65
  178.0777 C14H10+ 2 178.0777 0.13
  181.0454 C5H6F3N3O+ 4 181.0457 -1.82
  182.0537 C10H8F2O+ 3 182.0538 -0.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0399 265767648 999
  98.9994 2443322.2 9
  132.0572 1469377.2 5
  133.0453 1512575 5
  134.0529 4080288 15
  162.0477 4253987 15
  163.0553 4257946.5 16
  167.0304 5782482.5 21
  178.0777 1332854 5
  181.0454 3136735 11
  182.0537 12512331 47
//