ACCESSION: MSBNK-Eawag-EQ01137306
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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$SPLASH: splash10-004i-1900000000-f0b17b431e9d3c42fdb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.37
  82.0399 C3H4N3+ 1 82.04 -1.33
  84.0555 C3H6N3+ 1 84.0556 -1.15
  89.0386 C7H5+ 1 89.0386 -0.18
  90.0465 C7H6+ 1 90.0464 1.09
  98.9994 C5H4Cl+ 1 98.9996 -2.15
  125.0152 C7H6Cl+ 1 125.0153 -0.6
  138.0101 C7H5ClN+ 1 138.0105 -3.14
  154.9721 C7H4ClS+ 1 154.9717 2.43
  181.9826 C8H5ClNS+ 1 181.9826 0.39
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.04 2184204.8 21
  82.0399 555151 5
  84.0555 995281.4 9
  89.0386 5172861.5 51
  90.0465 1050351 10
  98.9994 2470121.8 24
  125.0152 100393384 999
  138.0101 429004.2 4
  154.9721 470022.8 4
  181.9826 5504539.5 54
//