ACCESSION: MSBNK-Eawag-EQ01131706
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-d5b5851c8068efa13472
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.76
  57.0699 C4H9+ 1 57.0699 -0.37
  65.0386 C5H5+ 1 65.0386 0.19
  69.0698 C5H9+ 1 69.0699 -0.78
  70.0777 C5H10+ 1 70.0777 0.05
  75.023 C6H3+ 1 75.0229 1.48
  77.0387 C6H5+ 1 77.0386 1.04
  91.0543 C7H7+ 1 91.0542 0.88
  93.0339 C3H8ClN+ 2 93.034 -1.13
  94.0412 C6H6O+ 1 94.0413 -0.79
  98.9995 C5H4Cl+ 1 98.9996 -0.7
  110.9996 C6H4Cl+ 1 110.9996 -0.09
  113.0154 C6H6Cl+ 1 113.0153 1.06
  126.9947 C6H4ClO+ 1 126.9945 1.61
  139.0057 C6H4ClN2+ 2 139.0058 -0.66
  141.0103 C7H6ClO+ 1 141.0102 0.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 12136756 339
  57.0699 35734736 999
  65.0386 1366076.5 38
  69.0698 13876160 387
  70.0777 8196383 229
  75.023 1985119.4 55
  77.0387 2942135.2 82
  91.0543 2911473.5 81
  93.0339 1058532.2 29
  94.0412 1991200.2 55
  98.9995 20826084 582
  110.9996 1851446.9 51
  113.0154 2603831.8 72
  126.9947 5848854.5 163
  139.0057 10557674 295
  141.0103 3727911 104
//