ACCESSION: MSBNK-Eawag-EQ01137354
RECORD_TITLE: Imibenconazole; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-036b7e098bd9912478cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0253 C2H2N3- 1 68.0254 -1.25
  79.0176 C3HN3- 1 79.0176 -0.23
  80.0255 C3H2N3- 1 80.0254 0.41
  106.0285 C4H2N4- 1 106.0285 -0.14
  111.0007 C6H4Cl- 1 111.0007 0.05
  121.0115 C7H5S- 1 121.0117 -1.66
  144.9618 C6H3Cl2- 1 144.9617 0.6
  156.9885 C7H6ClS- 1 156.9884 0.48
  169.9573 C7H2Cl2N- 1 169.957 1.87
  172.9915 C9H2ClN2- 1 172.9912 1.73
  250.9905 C10H5Cl2N4- 2 250.9897 3.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.0253 339335.4 61
  79.0176 1066346.6 192
  80.0255 478300.8 86
  106.0285 3476006.2 628
  111.0007 367304.2 66
  121.0115 284252.1 51
  144.9618 406737.9 73
  156.9885 5527596.5 999
  169.9573 788771.1 142
  172.9915 140628.1 25
  250.9905 931090.4 168
//