ACCESSION: MSBNK-Eawag-EQ501359
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-01t9-9000000000-80800cc1b2bfba3516a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.13
  61.0084 C5H- 1 61.0084 1.04
  61.9705 NOS- 1 61.9706 -2.15
  63.9624 O2S- 1 63.9624 -0.82
  65.0035 C4HO- 2 65.0033 2.77
  65.9986 C3NO- 1 65.9985 0.27
  77.9655 NO2S- 1 77.9655 0.24
  89.0034 C6HO- 2 89.0033 1.7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0036 482715.2 157
  61.0084 243169.1 79
  61.9705 512169.1 166
  63.9624 1955248.1 636
  65.0035 200226.5 65
  65.9986 217800.9 70
  77.9655 3066607.8 999
  89.0034 153761.3 50
//