ACCESSION: MSBNK-Eawag-EQ00352708
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-3900000000-864ca6ef7ce6572f1076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.6
  56.0494 C3H6N+ 1 56.0495 -1.02
  63.0229 C5H3+ 1 63.0229 -0.96
  65.0386 C5H5+ 1 65.0386 -0.07
  89.0385 C7H5+ 1 89.0386 -0.36
  90.0465 C7H6+ 1 90.0464 1.19
  91.0542 C7H7+ 1 91.0542 -0.67
  98.9995 C5H4Cl+ 1 98.9996 -0.62
  103.0543 C8H7+ 1 103.0542 0.54
  115.0542 C9H7+ 1 115.0542 -0.28
  116.062 C9H8+ 1 116.0621 -0.29
  117.0573 C8H7N+ 1 117.0573 0.05
  118.0649 C8H8N+ 1 118.0651 -1.65
  125.0152 C7H6Cl+ 1 125.0153 -0.17
  138.0106 C7H5ClN+ 2 138.0105 0.5
  149.0153 C9H6Cl+ 2 149.0153 0.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 193666.2 44
  56.0494 105196.4 24
  63.0229 137902.3 31
  65.0386 281207.9 64
  89.0385 759990.9 175
  90.0465 222012.6 51
  91.0542 549382.7 126
  98.9995 114828.4 26
  103.0543 62244.1 14
  115.0542 4324099.5 999
  116.062 821873 189
  117.0573 434745.8 100
  118.0649 140644.6 32
  125.0152 234909.1 54
  138.0106 144781.7 33
  149.0153 55703.5 12
//
