ACCESSION: MSBNK-Eawag-EQ01137355
RECORD_TITLE: Imibenconazole; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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 13.621 min

MS$FOCUSED_ION: BASE_PEAK 408.9851
MS$FOCUSED_ION: PRECURSOR_M/Z 408.9854
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$SPLASH: splash10-0a4i-3900000000-dd86fb7a478caee6402a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.81
  66.0099 C2N3- 1 66.0098 2.05
  68.0255 C2H2N3- 1 68.0254 0.88
  79.0176 C3HN3- 1 79.0176 -0.23
  80.0255 C3H2N3- 1 80.0254 0.6
  106.0285 C4H2N4- 1 106.0285 0.08
  111.0007 C6H4Cl- 1 111.0007 -0.15
  121.0117 C7H5S- 1 121.0117 -0.02
  156.9885 C7H6ClS- 1 156.9884 0.68
  172.9918 C9H2ClN2- 1 172.9912 3.58
  187.0072 C10H4ClN2- 1 187.0068 1.74
  208.9702 C8H8Cl3- 3 208.9697 2.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0146 193554.3 58
  66.0099 123567.4 37
  68.0255 357671.6 108
  79.0176 2139344 646
  80.0255 239284.6 72
  106.0285 2987529.8 902
  111.0007 699946.6 211
  121.0117 478020.2 144
  156.9885 3307566.5 999
  172.9918 266887 80
  187.0072 82957.2 25
  208.9702 120003.7 36
//