ACCESSION: MSBNK-Eawag-EQ01131709
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00fr-9000000000-b725e6dc423c8065db19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.59
  51.0229 C4H3+ 1 51.0229 0.1
  55.0543 C4H7+ 1 55.0542 2.22
  63.0231 C5H3+ 1 63.0229 3.18
  65.0386 C5H5+ 1 65.0386 0.66
  72.984 C3H2Cl+ 1 72.984 -0.05
  74.0151 C6H2+ 1 74.0151 0.42
  75.0229 C6H3+ 1 75.0229 0.06
  77.0384 C6H5+ 1 77.0386 -1.83
  84.9839 C4H2Cl+ 1 84.984 -0.84
  98.9997 C5H4Cl+ 1 98.9996 1.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 3425282 146
  51.0229 4641257.5 198
  55.0543 3233157 138
  63.0231 2177468 93
  65.0386 2875033.5 123
  72.984 13071280 559
  74.0151 12586650 538
  75.0229 23348718 999
  77.0384 1320456.5 56
  84.9839 3080830 131
  98.9997 2906089.8 124
//