ACCESSION: MSBNK-Eawag-EQ01131704
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-066r-9300000000-b5cf74f3285ce871f18f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.17
  57.0699 C4H9+ 1 57.0699 0.1
  69.0699 C5H9+ 1 69.0699 -0.11
  70.0777 C5H10+ 1 70.0777 0.27
  77.0389 C6H5+ 1 77.0386 4.81
  98.9994 C5H4Cl+ 1 98.9996 -2.09
  113.015 C6H6Cl+ 1 113.0153 -1.98
  126.9946 C6H4ClO+ 1 126.9945 0.71
  129.01 C6H6ClO+ 1 129.0102 -1.07
  139.0059 C6H4ClN2+ 2 139.0058 1.09
  141.0103 C7H6ClO+ 1 141.0102 0.98
  155.0258 C8H8ClO+ 1 155.0258 0.17
  197.0727 C11H14ClO+ 1 197.0728 -0.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 3486547 31
  57.0699 64153808 575
  69.0699 111372696 999
  70.0777 15211313 136
  77.0389 1014054.1 9
  98.9994 4404314.5 39
  113.015 5028677.5 45
  126.9946 21017396 188
  129.01 14878328 133
  139.0059 2790690.5 25
  141.0103 23059282 206
  155.0258 8623290 77
  197.0727 2401705 21
//