ACCESSION: MSBNK-Eawag-EQ00355807
RECORD_TITLE: Zoxamide; 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 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 120 % (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$SPLASH: splash10-00di-5900000000-b8c66dec8382489257a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 0.24
  72.9839 C3H2Cl+ 1 72.984 -0.31
  74.9997 C3H4Cl+ 1 74.9996 1.03
  88.0306 C7H4+ 1 88.0308 -1.57
  89.0386 C7H5+ 1 89.0386 -0.21
  96.984 C5H2Cl+ 1 96.984 0.14
  98.9996 C5H4Cl+ 1 98.9996 -0.34
  122.9996 C7H4Cl+ 1 122.9996 -0.39
  124.0074 C7H5Cl+ 1 124.0074 0.1
  132.9606 C5H3Cl2+ 1 132.9606 -0.46
  158.9763 C7H5Cl2+ 1 158.9763 0.01
  203.0834 C10H16ClO2+ 1 203.0833 0.43
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0229 573685.5 44
  72.9839 1957997.2 152
  74.9997 175125.2 13
  88.0306 289003.4 22
  89.0386 7891662 612
  96.984 629217.6 48
  98.9996 4260542.5 330
  122.9996 12863456 999
  124.0074 4664587 362
  132.9606 2429838.2 188
  158.9763 7125320 553
  203.0834 758758.3 58
//
