ACCESSION: MSBNK-Eawag-EQ501302
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 30%; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$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 17.870 min

MS$FOCUSED_ION: BASE_PEAK 355.0511
MS$FOCUSED_ION: PRECURSOR_M/Z 355.0514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 107967024
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$SPLASH: splash10-0ab9-0249000000-849b2740643fc60712e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0695 H13N2O2S+ 2 105.0692 2.8
  121.0886 C8H11N+ 1 121.0886 -0.22
  122.0964 C8H12N+ 1 122.0964 -0.55
  148.0753 C9H10NO+ 1 148.0757 -2.33
  190.9561 C6H4ClO3S+ 1 190.9564 -1.78
  207.9832 C6H7ClNO3S+ 3 207.983 0.93
  210.091 C14H12NO+ 2 210.0913 -1.77
  233.963 C7H5ClNO4S+ 1 233.9622 3.07
  234.0311 C15H6O3+ 2 234.0311 -0.08
  239.0945 C12H16ClN2O+ 2 239.0946 -0.33
  246.0671 C9H14N2O4S+ 2 246.0669 0.81
  254.0816 C12H15ClN2O2+ 2 254.0817 -0.4
  272.0474 C15H11ClNO2+ 1 272.0473 0.54
  274.0629 C15H13ClNO2+ 1 274.0629 0
  290.0578 C15H13ClNO3+ 1 290.0578 -0.27
  337.039 C15H14ClN2O3S+ NA 337.0408 -5.52
  338.0249 C15H13ClNO4S+ 1 338.0248 0.08
  355.0512 C15H16ClN2O4S+ 1 355.0514 -0.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  105.0695 192308.1 6
  121.0886 792982 25
  122.0964 9361188 297
  148.0753 104705 3
  190.9561 250440.9 7
  207.9832 160325.5 5
  210.091 243281.9 7
  233.963 946699.9 30
  234.0311 1267907 40
  239.0945 255043.8 8
  246.0671 854810.7 27
  254.0816 682662.9 21
  272.0474 242455.8 7
  274.0629 8130643 258
  290.0578 6434959.5 204
  337.039 448356.6 14
  338.0249 3595641.8 114
  355.0512 31383314 999
  356.0521 144993.4 4
//