ACCESSION: MSBNK-Eawag-EQ01127908
RECORD_TITLE: Mefentrifluconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-0f51df3396276bd0d80e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.5
  72.9838 C3H2Cl+ 1 72.984 -2.35
  75.0229 C6H3+ 2 75.0229 -0.26
  89.0383 C2H4FN3+ 2 89.0384 -1.14
  99.0229 C8H3+ 2 99.0229 0.07
  107.0291 C7H4F+ 2 107.0292 -0.16
  115.0541 C9H7+ 2 115.0542 -0.72
  131.0488 C4H6FN3O+ 2 131.0489 -0.96
  133.0447 C9H6F+ 2 133.0448 -0.71
  139.0355 C8H5F2+ 2 139.0354 0.9
  147.0357 C8H4FN2+ 2 147.0353 2.96
  152.0618 C12H8+ 2 152.0621 -1.48
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0399 133632440 999
  72.9838 2842323.2 21
  75.0229 3299447.5 24
  89.0383 2433455.2 18
  99.0229 2863130.5 21
  107.0291 903360.3 6
  115.0541 4805555.5 35
  131.0488 2175425.5 16
  133.0447 11188189 83
  139.0355 2296760.5 17
  147.0357 3056384.8 22
  152.0618 802246.6 5
//