ACCESSION: MSBNK-Eawag-EQ00355809
RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-01w0-9000000000-ef2c4bd81161409d4086
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.01
  63.0229 C5H3+ 1 63.0229 -0.07
  72.9839 C3H2Cl+ 1 72.984 -0.21
  82.945 CHCl2+ 1 82.945 -0.15
  87.0229 C7H3+ 1 87.0229 -0.16
  88.0307 C7H4+ 1 88.0308 -0.27
  89.0386 C7H5+ 1 89.0386 -0.21
  96.9839 C5H2Cl+ 1 96.984 -0.64
  98.9996 C5H4Cl+ 1 98.9996 -0.34
  122.9996 C7H4Cl+ 1 122.9996 -0.02
  132.9606 C5H3Cl2+ 1 132.9606 -0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.0151 1451642.5 142
  63.0229 3935566.5 387
  72.9839 7393760.5 727
  82.945 707430.6 69
  87.0229 337821.7 33
  88.0307 840856.1 82
  89.0386 10151155 999
  96.9839 1637474.4 161
  98.9996 1194326 117
  122.9996 1238785.6 121
  132.9606 501916.1 49
//
