ACCESSION: MSBNK-Eawag-EQ01137308
RECORD_TITLE: Imibenconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-002s-9200000000-fd09ea3264bdf80b9a8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.38
  62.0151 C5H2+ 1 62.0151 -0.21
  63.0229 C5H3+ 1 63.0229 -0.59
  64.0306 C5H4+ 1 64.0308 -1.97
  65.0384 C5H5+ 1 65.0386 -3.19
  70.0398 C2H4N3+ 1 70.04 -3.01
  72.984 C3H2Cl+ 1 72.984 0.16
  74.0148 C6H2+ 1 74.0151 -3.58
  74.9996 C3H4Cl+ 1 74.9996 -0.23
  75.0229 C6H3+ 1 75.0229 -0.53
  82.04 C3H4N3+ 1 82.04 0.35
  89.0385 C7H5+ 1 89.0386 -0.36
  90.0464 C7H6+ 1 90.0464 -0.1
  96.984 C5H2Cl+ 1 96.984 0.31
  98.9995 C5H4Cl+ 1 98.9996 -0.61
  108.984 C6H2Cl+ 1 108.984 0.49
  125.0152 C7H6Cl+ 1 125.0153 -0.18
  146.0059 C8H4NS+ 1 146.0059 0.23
  154.9717 C7H4ClS+ 1 154.9717 -0.13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0228 292048.8 9
  62.0151 659180.9 20
  63.0229 9547616 302
  64.0306 376833.2 11
  65.0384 2026955.9 64
  70.0398 1325484.6 41
  72.984 4803698.5 152
  74.0148 616938.9 19
  74.9996 2003078.2 63
  75.0229 642038.1 20
  82.04 504591.2 15
  89.0385 31559716 999
  90.0464 11998253 379
  96.984 416383.2 13
  98.9995 17575052 556
  108.984 528448.7 16
  125.0152 18053836 571
  146.0059 885861.2 28
  154.9717 555349.9 17
//