ACCESSION: MSBNK-Eawag-EQ01131707
RECORD_TITLE: Triadimefon; 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 11317

CH$NAME: Triadimefon
CH$NAME: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClN₃O₂
CH$EXACT_MASS: 293.0931
CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CH$LINK: CAS 93779-51-2
CH$LINK: CHEBI 84002
CH$LINK: KEGG C11156
CH$LINK: PUBCHEM CID:39385
CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36029

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321
AC$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 8.986 min

MS$FOCUSED_ION: BASE_PEAK 294.1001
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1004
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$SPLASH: splash10-0a4j-9100000000-adb270e2b65f206716e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.56
  57.0699 C4H9+ 1 57.0699 -0.03
  65.0386 C5H5+ 1 65.0386 -0.39
  69.07 C5H9+ 1 69.0699 2.43
  70.0777 C5H10+ 1 70.0777 0.6
  72.9839 C3H2Cl+ 1 72.984 -0.78
  75.0229 C6H3+ 1 75.0229 -0.25
  77.0386 C6H5+ 1 77.0386 0.75
  91.0541 C7H7+ 1 91.0542 -1.13
  94.0414 C6H6O+ 2 94.0413 0.83
  98.9996 C5H4Cl+ 1 98.9996 -0.55
  110.9995 C6H4Cl+ 1 110.9996 -1.13
  139.0058 C6H4ClN2+ 2 139.0058 0.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0543 14465443 557
  57.0699 17055648 657
  65.0386 3536439 136
  69.07 1768262 68
  70.0777 3135726.2 120
  72.9839 7868479 303
  75.0229 12216980 471
  77.0386 3539261.5 136
  91.0541 2068704.6 79
  94.0414 2656776 102
  98.9996 25899758 999
  110.9995 4690786 180
  139.0058 10361615 399
//