ACCESSION: MSBNK-Eawag-EQ00352705
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-0900000000-a6c7e86e0a5fe24cf94a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.65
  56.0494 C3H6N+ 1 56.0495 -1.08
  83.0855 C6H11+ 1 83.0855 0.23
  115.0541 C9H7+ 2 115.0542 -1.34
  116.0619 C9H8+ 2 116.0621 -1.4
  117.057 C8H7N+ 1 117.0573 -2.62
  125.0152 C7H6Cl+ 1 125.0153 -0.66
  132.0806 C9H10N+ 1 132.0808 -1.24
  133.0884 C9H11N+ 1 133.0886 -1.42
  140.0494 C10H6N+ 1 140.0495 -0.47
  141.0575 C10H7N+ 1 141.0573 1.41
  143.0601 C9H7N2+ 1 143.0604 -1.92
  149.0152 C9H6Cl+ 2 149.0153 -0.6
  151.0306 C9H8Cl+ 2 151.0309 -1.93
  153.0336 C11H5O+ 2 153.0335 0.87
  159.0677 C10H9NO+ 2 159.0679 -0.87
  168.0571 C12H8O+ 2 168.057 1.03
  194.0366 C10H9ClNO+ 2 194.0367 -0.61
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0542 262934.6 90
  56.0494 465122.4 159
  83.0855 105606.3 36
  115.0541 2004309.8 687
  116.0619 2914431.5 999
  117.057 206085.9 70
  125.0152 89877.6 30
  132.0806 314837.6 107
  133.0884 1064555.4 364
  140.0494 143891.9 49
  141.0575 169303.4 58
  143.0601 187884.6 64
  149.0152 49051.4 16
  151.0306 1500222.8 514
  153.0336 337989.8 115
  159.0677 324763.2 111
  168.0571 1559371.6 534
  194.0366 152261 52
//
