ACCESSION: MSBNK-Eawag-EQ00355802
RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0911000000-14ee70bd0b98510a4e22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.6
  132.0573 C6H11ClN+ 2 132.0575 -0.84
  133.0415 C6H10ClO+ 2 133.0415 0.15
  186.9711 C8H5Cl2O+ 2 186.9712 -0.5
  203.0831 C10H16ClO2+ 1 203.0833 -1.3
  203.9977 C8H8Cl2NO+ 2 203.9977 -0.1
  336.032 C14H17Cl3NO2+ 1 336.0319 0.08
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0698 509029.6 12
  132.0573 2896558 70
  133.0415 1813857.1 44
  186.9711 40966516 999
  203.0831 802554.1 19
  203.9977 4414514 107
  336.032 6796985 165
//
