ACCESSION: MSBNK-Eawag-EQ00352709
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3527
CH$NAME: Hexythiazox
CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21ClN2O2S
CH$EXACT_MASS: 352.1012266
CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)
CH$LINK: CAS 78587-05-0
CH$LINK: PUBCHEM CID:4560140
CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3753586
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381
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 14.150 min
MS$FOCUSED_ION: BASE_PEAK 353.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085
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 3.15.1.1
PK$SPLASH: splash10-014i-6900000000-741fb1322c18199b40ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.44
  63.0229 C5H3+ 1 63.0229 -1.02
  65.0385 C5H5+ 1 65.0386 -0.77
  89.0385 C7H5+ 1 89.0386 -0.79
  90.0463 C7H6+ 1 90.0464 -1.02
  91.0542 C7H7+ 1 91.0542 0.17
  103.0542 C8H7+ 1 103.0542 -0.35
  113.0387 C9H5+ 1 113.0386 1.03
  115.0541 C9H7+ 2 115.0542 -0.74
  116.0619 C9H8+ 2 116.0621 -1.6
  117.0572 C8H7N+ 1 117.0573 -0.86
  125.0152 C7H6Cl+ 1 125.0153 -0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0542 96212.6 32
  63.0229 413318 141
  65.0385 434693.5 148
  89.0385 959808.6 327
  90.0463 240430.1 82
  91.0542 488078.2 166
  103.0542 54254.2 18
  113.0387 50650.3 17
  115.0541 2924309 999
  116.0619 119097.4 40
  117.0572 304969.7 104
  125.0152 125111.9 42
//
