ACCESSION: MSBNK-Eawag-EQ01131708
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-05di-9000000000-77bfb2c81e3503f920e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.55
  53.0386 C4H5+ 1 53.0386 1.13
  55.0542 C4H7+ 1 55.0542 0.14
  57.0699 C4H9+ 1 57.0699 0.97
  63.023 C5H3+ 1 63.0229 0.7
  65.0387 C5H5+ 1 65.0386 1.72
  72.984 C3H2Cl+ 1 72.984 0.27
  74.0151 C6H2+ 1 74.0151 -0.09
  75.023 C6H3+ 1 75.0229 0.46
  77.0385 C6H5+ 1 77.0386 -1.14
  84.9841 C4H2Cl+ 1 84.984 2.3
  91.0543 C7H7+ 1 91.0542 1.05
  94.0413 C6H6O+ 1 94.0413 -0.47
  98.9996 C5H4Cl+ 1 98.9996 -0.39
  111 C6H4Cl+ 1 110.9996 3.14
  139.0057 C6H4ClN2+ 2 139.0058 -0.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.023 3520752 122
  53.0386 1497450.2 52
  55.0542 10567319 368
  57.0699 6080247 211
  63.023 1577106.1 54
  65.0387 2707945.2 94
  72.984 15414161 536
  74.0151 4584193.5 159
  75.023 28684270 999
  77.0385 1966000.1 68
  84.9841 3152532.2 109
  91.0543 2056378.2 71
  94.0413 1920726 66
  98.9996 13925618 484
  111 2123423.8 73
  139.0057 3943892.5 137
//