ACCESSION: MSBNK-Eawag-EQ00352706
RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014i-0900000000-ebd908525e70b2c5ca83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.78
  56.0494 C3H6N+ 1 56.0495 -0.74
  83.0852 C6H11+ 1 83.0855 -3.45
  91.0542 C7H7+ 1 91.0542 0.25
  115.0541 C9H7+ 2 115.0542 -0.87
  116.0619 C9H8+ 2 116.0621 -1.14
  117.0572 C8H7N+ 1 117.0573 -0.47
  118.0652 C8H8N+ 1 118.0651 0.48
  125.0152 C7H6Cl+ 1 125.0153 -0.17
  130.0652 C9H8N+ 1 130.0651 0.19
  132.0807 C9H10N+ 1 132.0808 -0.43
  133.0884 C9H11N+ 1 133.0886 -1.31
  140.0496 C10H6N+ 1 140.0495 0.95
  141.0575 C10H7N+ 1 141.0573 1.41
  143.0602 C9H7N2+ 1 143.0604 -0.96
  151.0307 C9H8Cl+ 2 151.0309 -1.23
  153.0338 C8H8ClN+ 2 153.034 -1.12
  159.0679 C10H9NO+ 2 159.0679 0.37
  176.026 C10H7ClN+ 2 176.0262 -0.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0542 320767.8 70
  56.0494 469058 103
  83.0852 72891.7 16
  91.0542 97951.5 21
  115.0541 3054935.5 673
  116.0619 4532601 999
  117.0572 255302.5 56
  118.0652 144831.3 31
  125.0152 244091.8 53
  130.0652 70223.4 15
  132.0807 464641.9 102
  133.0884 950086.9 209
  140.0496 211268.7 46
  141.0575 291464.7 64
  143.0602 212089.8 46
  151.0307 629548.2 138
  153.0338 507899.2 111
  159.0679 249859.1 55
  176.026 151840.1 33
//
