ACCESSION: MSBNK-Eawag-EQ00355806
RECORD_TITLE: Zoxamide; 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 3558
CH$NAME: Zoxamide
CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16Cl3NO2
CH$EXACT_MASS: 335.0246618
CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)
CH$LINK: CAS 156052-68-5
CH$LINK: CHEBI 82853
CH$LINK: KEGG C18903
CH$LINK: PUBCHEM CID:122087
CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 108892
AC$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 50-364
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 11.610 min
MS$FOCUSED_ION: BASE_PEAK 336.0318
MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319
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$SPLASH: splash10-0a4i-0900000000-88a0d0293efd81d8bf10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.28
  79.0541 C6H7+ 1 79.0542 -1.01
  89.0386 C7H5+ 1 89.0386 -0.12
  98.9996 C5H4Cl+ 1 98.9996 -0.41
  122.9995 C7H4Cl+ 1 122.9996 -0.64
  124.0074 C7H5Cl+ 1 124.0074 -0.39
  132.9606 C5H3Cl2+ 1 132.9606 0
  158.9762 C7H5Cl2+ 1 158.9763 -0.28
  186.9714 C8H5Cl2O+ 2 186.9712 1.22
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0699 337995.2 12
  79.0541 283434.3 10
  89.0386 1048064.9 37
  98.9996 1533002.5 55
  122.9995 8755263 314
  124.0074 2469655.2 88
  132.9606 1221486.6 43
  158.9762 27823862 999
  186.9714 4201086.5 150
//
