ACCESSION: MSBNK-Eawag-EQ01131705
RECORD_TITLE: Triadimefon; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0aor-9300000000-a8afa82f4347e4663932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.41
  57.0699 C4H9+ 1 57.0699 -0.03
  67.0542 C5H7+ 1 67.0542 -0.01
  69.0699 C5H9+ 1 69.0699 0.11
  70.0777 C5H10+ 1 70.0777 -0.27
  77.0386 C6H5+ 1 77.0386 0.85
  91.0545 C7H7+ 1 91.0542 2.89
  98.9996 C5H4Cl+ 1 98.9996 -0.16
  111.0001 C6H4Cl+ 1 110.9996 4.85
  113.0153 C6H6Cl+ 1 113.0153 0.59
  126.9945 C6H4ClO+ 1 126.9945 -0.31
  129.0101 C6H6ClO+ 1 129.0102 -0.48
  139.0057 C6H4ClN2+ 2 139.0058 -0.23
  141.01 C7H6ClO+ 1 141.0102 -0.86
  155.0257 C8H8ClO+ 1 155.0258 -0.62
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 7733153.5 134
  57.0699 57237916 999
  67.0542 2277351 39
  69.0699 48603428 848
  70.0777 15707004 274
  77.0386 2150295.8 37
  91.0545 1706355.2 29
  98.9996 16183850 282
  111.0001 1553640.1 27
  113.0153 5362501 93
  126.9945 19243848 335
  129.0101 8594919 150
  139.0057 9670738 168
  141.01 10634855 185
  155.0257 4212408.5 73
//