ACCESSION: MSBNK-Eawag-EQ01137309
RECORD_TITLE: Imibenconazole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-01p9-9000000000-5fe5a894a4d30b9714b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.69
  62.015 C5H2+ 1 62.0151 -1.01
  63.0229 C5H3+ 1 63.0229 -0.29
  64.0308 C5H4+ 1 64.0308 1.48
  65.0386 C5H5+ 1 65.0386 1.03
  70.0399 C2H4N3+ 1 70.04 -0.39
  72.9839 C3H2Cl+ 1 72.984 -0.15
  74.0152 C6H2+ 1 74.0151 1.05
  74.9997 C3H4Cl+ 1 74.9996 1.29
  75.0228 C6H3+ 1 75.0229 -1.44
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0464 C7H6+ 1 90.0464 0.49
  96.9837 C5H2Cl+ 1 96.984 -2.99
  98.9996 C5H4Cl+ 1 98.9996 0.01
  125.0154 C7H6Cl+ 1 125.0153 1.04
  146.0065 C8H4NS+ 1 146.0059 4.2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 567767 21
  62.015 1958699.8 75
  63.0229 16295572 627
  64.0308 936255 36
  65.0386 1991500.2 76
  70.0399 766666.4 29
  72.9839 11396680 438
  74.0152 1073552.2 41
  74.9997 1599599 61
  75.0228 1290624 49
  89.0386 25947072 999
  90.0464 7873527.5 303
  96.9837 522276.6 20
  98.9996 11987865 461
  125.0154 3940801.5 151
  146.0065 492173.2 18
//