ACCESSION: MSBNK-Eawag-EQ501353
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5013

CH$NAME: Xipamide
CH$NAME: 4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₄S
CH$EXACT_MASS: 354.0441
CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N
CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
CH$LINK: CAS 14293-44-8
CH$LINK: CHEBI 135499
CH$LINK: KEGG D06341
CH$LINK: PUBCHEM CID:26618
CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24795
CH$LINK: COMPTOX DTXSID5023744

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.859 min

MS$FOCUSED_ION: BASE_PEAK 353.0365
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0368
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 133348944
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 2.99.4

PK$SPLASH: splash10-0umi-5498000000-0595b3acd6f101074864
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9655 NO2S- 1 77.9655 -0.64
  105.0222 C6H3NO- 3 105.022 2.23
  122.0246 C6H4NO2- 1 122.0248 -1.27
  126.9955 C6H4ClO- 1 126.9956 -0.77
  141.9825 C6H3ClO2- 1 141.9827 -1.55
  169.9917 C6H4NO3S- 2 169.9917 -0.13
  189.95 C6H3ClO3S- 1 189.9497 1.44
  195.9709 C7H2NO4S- 2 195.971 -0.3
  205.9684 C6H5ClNO3S- 2 205.9684 -0.26
  231.9473 C7H3ClNO4S- 1 231.9477 -1.7
  256.0532 C15H11ClNO- 2 256.0535 -1.03
  269.093 C15H13N2O3- 1 269.0932 -0.44
  273.056 C15H12ClNO2- 1 273.0562 -0.88
  274.0641 C15H13ClNO2- 1 274.064 0.08
  335.026 C15H12ClN2O3S- 1 335.0263 -0.72
  353.0367 C15H14ClN2O4S- 1 353.0368 -0.36
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.9655 16033976 624
  78.035 134747 5
  105.0222 208550.5 8
  122.0246 1147991.5 44
  126.9955 7546199.5 293
  141.9825 157096.9 6
  169.9917 2923496.5 113
  189.95 193931.9 7
  195.9709 1437875.9 55
  205.9684 4160978.8 161
  231.9473 486803.2 18
  256.0532 681230.7 26
  269.093 241175.6 9
  273.056 5477452 213
  274.0641 15979182 622
  335.026 245414.4 9
  353.0367 25662684 999
//