ACCESSION: MSBNK-Eawag-EQ00352707
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-1900000000-fbfdf4b02fc23ac23901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.72
  56.0495 C3H6N+ 1 56.0495 -0.4
  65.0385 C5H5+ 1 65.0386 -0.54
  89.0385 C7H5+ 1 89.0386 -1.05
  91.0541 C7H7+ 1 91.0542 -1.17
  115.0541 C9H7+ 2 115.0542 -1.14
  116.0619 C9H8+ 2 116.0621 -1.01
  117.0573 C8H7N+ 1 117.0573 0.31
  118.065 C8H8N+ 1 118.0651 -0.87
  125.0152 C7H6Cl+ 1 125.0153 -0.11
  130.065 C9H8N+ 1 130.0651 -0.63
  132.0806 C9H10N+ 1 132.0808 -1.01
  138.0101 C10H2O+ 2 138.01 0.82
  140.0497 C10H6N+ 1 140.0495 1.71
  141.0573 C10H7N+ 1 141.0573 0.22
  149.0151 C9H6Cl+ 2 149.0153 -0.91
  153.0337 C11H5O+ 2 153.0335 1.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0542 300056 76
  56.0495 216546.3 55
  65.0385 74639.1 18
  89.0385 268776.9 68
  91.0541 328889.6 83
  115.0541 3926340 999
  116.0619 2929398.5 745
  117.0573 349717.8 88
  118.065 314434.6 80
  125.0152 335468.6 85
  130.065 120327.9 30
  132.0806 415470.2 105
  138.0101 142375.5 36
  140.0497 160367.3 40
  141.0573 113753.6 28
  149.0151 139997.2 35
  153.0337 187455.8 47
//
