ACCESSION: MSBNK-Eawag-EQ01137356
RECORD_TITLE: Imibenconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a6r-7900000000-881d540c67ecf65c92ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0068 C3N2- 1 64.0067 1.12
  65.0144 C3HN2- 1 65.0145 -1.18
  66.0098 C2N3- 1 66.0098 -0.03
  68.0253 C2H2N3- 1 68.0254 -1.48
  79.0176 C3HN3- 1 79.0176 0.25
  80.0257 C3H2N3- 1 80.0254 3.08
  106.0286 C4H2N4- 1 106.0285 0.72
  111.0006 C6H4Cl- 1 111.0007 -0.56
  121.0118 C7H5S- 1 121.0117 0.42
  156.9884 C7H6ClS- 1 156.9884 0.09
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  64.0068 82368.7 39
  65.0144 136701.6 65
  66.0098 125104.3 60
  68.0253 327249.3 157
  79.0176 2072409.2 999
  80.0257 114445.8 55
  106.0286 1379607.5 665
  111.0006 590983.4 284
  121.0118 393220.2 189
  156.9884 966721.4 466
//