ACCESSION: MSBNK-Eawag-EQ00352704
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-014i-0900000000-66ecd35f52fbd61bf1ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.48
  56.0494 C3H6N+ 1 56.0495 -0.81
  83.0853 C6H11+ 1 83.0855 -2.71
  115.0541 C9H7+ 2 115.0542 -1.47
  116.0619 C9H8+ 2 116.0621 -1.01
  132.0805 C9H10N+ 1 132.0808 -2.05
  133.0884 C9H11N+ 1 133.0886 -1.54
  141.0571 C10H7N+ 1 141.0573 -1.61
  143.0602 C9H7N2+ 1 143.0604 -1.49
  151.0307 C9H8Cl+ 2 151.0309 -1.23
  153.0338 C8H8ClN+ 2 153.034 -1.12
  159.0675 C10H9NO+ 1 159.0679 -2.6
  168.0572 C12H8O+ 2 168.057 1.31
  176.0259 C10H7ClN+ 2 176.0262 -1.32
  228.0237 C13H8O2S+ 2 228.024 -1.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0541 225597.7 38
  56.0494 395634.5 67
  83.0853 140717 24
  115.0541 1259312.5 215
  116.0619 1336529.1 228
  132.0805 352209.4 60
  133.0884 793542.6 135
  141.0571 65639.1 11
  143.0602 175453.3 30
  151.0307 2691585 461
  153.0338 179084.3 30
  159.0675 299326.4 51
  168.0572 5832680 999
  176.0259 546583.4 93
  228.0237 203841.5 34
//
