ACCESSION: MSBNK-Eawag-EQ501357
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-c86f5d2471ddeeb095dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 0.89
  61.9706 NOS- 1 61.9706 0.32
  63.9625 O2S- 1 63.9624 0.31
  65.0032 C4HO- 1 65.0033 -1.69
  65.9987 C3NO- 2 65.9985 2.7
  66.0348 C4H4N- 1 66.0349 -1.47
  68.0139 C3H2NO- 1 68.0142 -3.68
  76.0194 C5H2N- 1 76.0193 1.65
  77.9655 NO2S- 1 77.9655 -0.25
  78.9735 HNO2S- 1 78.9733 1.89
  89.0036 C3H4ClN- 2 89.0038 -1.72
  91.0188 C6H3O- 1 91.0189 -1.03
  94.0297 C5H4NO- 1 94.0298 -1.17
  95.0138 C5H3O2- 1 95.0139 -0.86
  104.0143 C6H2NO- 2 104.0142 0.86
  105.022 C6H3NO- 1 105.022 -0.39
  122.0244 C6H4NO2- 1 122.0248 -3.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0037 434789.1 48
  61.9706 272989.4 30
  63.9625 595352.8 66
  65.0032 175763.6 19
  65.9987 137821.4 15
  66.0348 173055.6 19
  68.0139 128911.6 14
  76.0194 199167.6 22
  77.9655 8920321 999
  78.0349 258739.2 28
  78.9735 151085.1 16
  89.0036 303388.2 33
  91.0188 202953 22
  94.0297 1111466.5 124
  95.0138 521724 58
  104.0143 331727.4 37
  105.022 932112.2 104
  122.0244 201421.5 22
//