ACCESSION: MSBNK-Eawag-EQ501356
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-9400000000-de68dba26430d574bf1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.36
  63.9624 O2S- 1 63.9624 -0.88
  65.9984 C3NO- 1 65.9985 -1.69
  66.0352 C4H4N- 1 66.0349 3.96
  76.0194 C5H2N- 1 76.0193 1.75
  77.9655 NO2S- 1 77.9655 -0.74
  78.0348 C5H4N- 1 78.0349 -1.07
  89.0032 C6HO- 1 89.0033 -1.39
  91.0191 C6H3O- 2 91.0189 1.57
  94.0298 C5H4NO- 1 94.0298 -0.93
  95.0144 C2H6ClNO- 1 95.0143 0.12
  104.0143 C6H2NO- 2 104.0142 0.86
  105.0218 C6H3NO- 1 105.022 -1.99
  120.0817 C8H10N- 1 120.0819 -1.48
  122.0246 C6H4NO2- 1 122.0248 -1.58
  125.9878 C6H3ClO- 1 125.9878 0.37
  126.9955 C6H4ClO- 1 126.9956 -0.83
  132.0092 C7H2NO2- 2 132.0091 0.74
  141.9824 C6H3ClO2- 1 141.9827 -1.98
  169.9908 C3H7ClN2O2S- NA 169.9922 -8.2
  176.9659 C5H4ClNO2S- 2 176.9657 1.55
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0036 146174.5 13
  63.9624 268713.5 24
  65.9984 177058.3 16
  66.0352 149538.8 13
  76.0194 225387.2 20
  77.9655 10819968 999
  78.0348 1022884.4 94
  89.0032 171191 15
  91.0191 278698.3 25
  94.0298 1548945.1 143
  95.0144 478911.4 44
  104.0143 433684.8 40
  105.0218 1240834.5 114
  120.0817 421557.2 38
  122.0246 1137966.8 105
  125.9878 535629.1 49
  126.9955 2278896.2 210
  132.0092 198068.5 18
  141.9824 333108.8 30
  169.9908 258615.2 23
  176.9659 149608.1 13
//