ACCESSION: MSBNK-Eawag-EQ01137302
RECORD_TITLE: Imibenconazole; LC-ESI-QFT; MS2; CE: 30%; 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 11373

CH$NAME: Imibenconazole
CH$NAME: (4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₃Cl₃N₄S
CH$EXACT_MASS: 409.9927
CH$SMILES: C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl
CH$IUPAC: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2
CH$LINK: CHEBI 81767
CH$LINK: PUBCHEM CID:93483
CH$LINK: INCHIKEY AGKSTYPVMZODRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21257418

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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 13.632 min

MS$FOCUSED_ION: BASE_PEAK 410.9998
MS$FOCUSED_ION: PRECURSOR_M/Z 410.9999
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$SPLASH: splash10-004i-0901100000-59577e433046ac86b97c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.94
  84.0555 C3H6N3+ 1 84.0556 -0.88
  125.0152 C7H6Cl+ 1 125.0153 -0.12
  154.971 C7H4ClS+ 1 154.9717 -4.26
  171.0029 C8H8ClS+ 1 171.003 -0.25
  173.9873 C7H6Cl2N+ 1 173.9872 0.63
  181.9825 C8H5ClNS+ 1 181.9826 -0.45
  194.0475 C9H9ClN3+ 1 194.048 -2.07
  295.9798 C14H9Cl3N+ 2 295.9795 1.1
  307.9794 C15H9Cl3N+ 1 307.9795 -0.34
  341.9673 C15H11Cl3NS+ 1 341.9672 0.07
  411.0001 C17H14Cl3N4S+ 1 410.9999 0.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0399 2708488 35
  84.0555 2161026.2 28
  125.0152 75972944 999
  154.971 322810.2 4
  171.0029 27501738 361
  173.9873 380829.1 5
  181.9825 340302.3 4
  194.0475 578879.6 7
  295.9798 5055523.5 66
  307.9794 359020.1 4
  341.9673 12709819 167
  411.0001 15155654 199
//