ACCESSION: MSBNK-Eawag-EQ501354
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-6940000000-e0fb0c23f290dfcfd1b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9654 NO2S- 1 77.9655 -1.03
  78.0348 C5H4N- 1 78.0349 -1.85
  91.019 C6H3O- 2 91.0189 0.56
  94.0301 C2H7ClN2- 2 94.0303 -2.05
  95.0139 C5H3O2- 2 95.0139 0.27
  104.0148 H8O4S- 2 104.0149 -0.29
  104.0378 C6H4N2- 1 104.038 -2.13
  105.0219 C6H3NO- 1 105.022 -1.26
  106.0298 C6H4NO- 2 106.0298 -0.32
  120.082 C8H10N- 1 120.0819 1
  122.0245 C6H4NO2- 1 122.0248 -1.96
  125.9878 C6H3ClO- 1 125.9878 0.25
  126.9955 C6H4ClO- 1 126.9956 -1.01
  132.0087 C7H2NO2- 1 132.0091 -2.85
  141.983 C6H3ClO2- 1 141.9827 2.1
  169.9915 C6H4NO3S- 2 169.9917 -1.2
  195.9708 C7H2NO4S- 2 195.971 -0.93
  205.9681 C9H2O4S- 2 205.9679 0.92
  252.0901 C15H12N2O2- 1 252.0904 -1.41
  256.0537 C15H11ClNO- 1 256.0535 0.76
  273.0561 C15H12ClNO2- 1 273.0562 -0.32
  274.0639 C15H13ClNO2- 1 274.064 -0.47
  353.0369 C15H14ClN2O4S- 1 353.0368 0.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.9654 13647497 999
  78.0348 954612.5 69
  91.019 137986.2 10
  94.0301 407188.3 29
  95.0139 124719.4 9
  104.0148 183054.5 13
  104.0378 135656.7 9
  105.0219 752196.8 55
  106.0298 293713.1 21
  120.082 478372.8 35
  122.0245 2482554.8 181
  125.9878 427363.9 31
  126.9955 10528336 770
  132.0087 116254.8 8
  141.983 383107 28
  169.9915 3354125.2 245
  195.9708 997812.2 73
  205.9681 981466.6 71
  252.0901 182524.4 13
  256.0537 734012.9 53
  273.0561 3942380.5 288
  274.0639 4866936.5 356
  353.0369 1124148.6 82
//