ACCESSION: MSBNK-Eawag-EQ00355808
RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0079-9200000000-a13d0eb15c70a3486b99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0149 C5H2+ 1 62.0151 -3.01
  63.0229 C5H3+ 1 63.0229 -0.01
  72.984 C3H2Cl+ 1 72.984 0.32
  82.945 CHCl2+ 1 82.945 0.31
  88.0309 C7H4+ 1 88.0308 1.21
  89.0386 C7H5+ 1 89.0386 0.05
  96.984 C5H2Cl+ 1 96.984 0.3
  98.9996 C5H4Cl+ 1 98.9996 0.28
  122.9996 C7H4Cl+ 1 122.9996 -0.21
  124.0074 C7H5Cl+ 1 124.0074 -0.58
  132.9606 C5H3Cl2+ 1 132.9606 -0.46
  203.0833 C10H16ClO2+ 1 203.0833 -0.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.0149 368066.6 28
  63.0229 1979191.2 155
  72.984 5749792.5 451
  82.945 461240.1 36
  88.0309 787812.6 61
  89.0386 12723308 999
  96.984 1921449 150
  98.9996 3167309.8 248
  122.9996 5050814.5 396
  124.0074 1198995 94
  132.9606 1430600.5 112
  203.0833 769779.2 60
//
