ACCESSION: MSBNK-Eawag-EQ501355
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-9800000000-5d275811c9597666f924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.41
  63.9624 O2S- 1 63.9624 0.01
  76.0194 C5H2N- 1 76.0193 1.75
  77.9655 NO2S- 1 77.9655 -0.93
  78.0349 C5H4N- 1 78.0349 -0.19
  91.019 C6H3O- 2 91.0189 0.9
  94.0298 C5H4NO- 1 94.0298 -0.2
  95.0139 C5H3O2- 2 95.0139 0.35
  104.0143 C6H2NO- 2 104.0142 0.64
  104.0379 C6H4N2- 1 104.038 -1.11
  105.0221 C6H3NO- 2 105.022 0.63
  120.0093 C6H2NO2- 2 120.0091 1.27
  120.0818 C8H10N- 1 120.0819 -0.97
  122.0247 C6H4NO2- 2 122.0248 -0.77
  125.9879 C6H3ClO- 1 125.9878 0.8
  126.9954 C6H4ClO- 1 126.9956 -1.79
  132.0093 C7H2NO2- 2 132.0091 1.32
  141.9828 C6H3ClO2- 1 141.9827 0.49
  169.9913 C6H4NO3S- 1 169.9917 -2.28
  176.9659 C5H4ClNO2S- 2 176.9657 1.03
  256.0529 C15H11ClNO- 2 256.0535 -2.22
  273.0562 C15H12ClNO2- 1 273.0562 0.02
  274.0647 C15H13ClNO2- 1 274.064 2.53
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0036 143876.8 11
  63.9624 98113 7
  76.0194 184330.6 14
  77.9655 12835185 999
  78.0349 1483522 115
  91.019 394627.3 30
  94.0298 1212355.6 94
  95.0139 384331.2 29
  104.0143 460348.2 35
  104.0379 149133.3 11
  105.0221 1061017.9 82
  120.0093 101705.1 7
  120.0818 938717.2 73
  122.0247 2525014 196
  125.9879 822303.6 64
  126.9954 6860265.5 533
  132.0093 333066.8 25
  141.9828 556874.7 43
  169.9913 1103813.5 85
  176.9659 271012.4 21
  256.0529 329135.3 25
  273.0562 920762.9 71
  274.0647 374361.4 29
//