ACCESSION: MSBNK-Eawag-EQ00352703
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-014i-0910000000-829a08aa9db21683dbb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.85
  56.0494 C3H6N+ 1 56.0495 -1.63
  83.0854 C6H11+ 1 83.0855 -1.88
  115.0542 C9H7+ 1 115.0542 -0.41
  116.0619 C9H8+ 2 116.0621 -1.6
  132.0806 C9H10N+ 1 132.0808 -1.47
  133.0885 C9H11N+ 1 133.0886 -0.39
  151.0308 C9H8Cl+ 2 151.0309 -0.82
  159.0676 C10H9NO+ 2 159.0679 -1.93
  168.0572 C12H8O+ 2 168.057 1.31
  176.026 C10H7ClN+ 2 176.0262 -0.97
  194.0365 C10H9ClNO+ 2 194.0367 -1.16
  228.0242 C13H8O2S+ 2 228.024 0.98
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 92381.9 10
  56.0494 97288.2 11
  83.0854 161146.4 18
  115.0542 176252.9 20
  116.0619 168626.5 19
  132.0806 153250.6 18
  133.0885 152344 17
  151.0308 1110327.4 130
  159.0676 85531.4 10
  168.0572 8489876 999
  176.026 168705.7 19
  194.0365 1970198.9 231
  228.0242 2551654 300
//
