ACCESSION: MSBNK-Eawag-EQ501309
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 POSITIVE
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 17.870 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$SPLASH: splash10-0bt9-9500000000-1208961aa4c8b4ed0ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.59
  51.0229 C4H3+ 1 51.0229 -0.81
  52.018 C3H2N+ 1 52.0182 -2.78
  52.0307 C4H4+ 1 52.0308 -0.49
  53.0021 C3HO+ 1 53.0022 -0.81
  53.0386 C4H5+ 1 53.0386 1.12
  54.0338 C3H4N+ 1 54.0338 -1.31
  61.0072 C5H+ 1 61.0073 -0.7
  62.015 C5H2+ 1 62.0151 -0.9
  62.9631 CClO+ 1 62.9632 -1.28
  63.0228 C5H3+ 1 63.0229 -1.22
  65.0385 C5H5+ 1 65.0386 -0.5
  67.0417 C4H5N+ 1 67.0417 1.07
  72.984 C3H2Cl+ 1 72.984 0.63
  77.0385 C6H5+ 1 77.0386 -0.82
  78.0339 C5H4N+ 1 78.0338 0.95
  78.0462 C6H6+ 1 78.0464 -2.6
  79.0178 C5H3O+ 1 79.0178 -0.66
  79.0542 C6H7+ 1 79.0542 -0.86
  80.0493 C5H6N+ 1 80.0495 -2.18
  84.9839 C4H2Cl+ 1 84.984 -1
  89.0021 C6HO+ 1 89.0022 -0.96
  89.0384 C7H5+ 1 89.0386 -1.56
  90.01 C6H2O+ 1 90.01 -0.54
  90.0463 C7H6+ 1 90.0464 -1.4
  91.018 C6H3O+ 2 91.0178 1.2
  91.0541 C7H7+ 1 91.0542 -1.32
  94.0413 C6H6O+ 1 94.0413 0.12
  95.0491 C6H7O+ 1 95.0491 -0.47
  95.9759 C5HCl+ 1 95.9761 -2.37
  96.984 C5H2Cl+ 1 96.984 0.67
  103.0543 C8H7+ 1 103.0542 0.83
  105.0447 C6H5N2+ 1 105.0447 -0.08
  106.0651 C7H8N+ 1 106.0651 -0.58
  107.0729 C7H9N+ 1 107.073 -0.47
  120.0804 C8H10N+ 1 120.0808 -3.36
  123.9715 C6HClO+ 1 123.971 3.54
  125.9865 C6H3ClO+ 1 125.9867 -1.77
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.015 522100.5 35
  51.0229 1615390.1 109
  52.018 208146.6 14
  52.0307 234239.3 15
  53.0021 3801710.2 258
  53.0386 437582.6 29
  54.0338 125340.6 8
  61.0072 404519.5 27
  62.015 2924937.2 198
  62.9631 317476.9 21
  63.0228 4860154.5 330
  65.0385 413092.2 28
  67.0417 245589 16
  72.984 1222198.6 82
  77.0385 2378183.8 161
  78.0339 204999.8 13
  78.0462 125244.4 8
  79.0178 638851.7 43
  79.0542 2463101.5 167
  80.0493 558318.2 37
  84.9839 248886 16
  89.0021 345805.4 23
  89.0384 1264796 85
  90.01 1111895.4 75
  90.0463 292157.4 19
  91.018 162504.7 11
  91.0541 357783.7 24
  94.0413 242974.2 16
  95.0491 967565 65
  95.9759 220798.9 14
  96.984 1019683.8 69
  103.0543 229834.2 15
  105.0447 908328.1 61
  106.0651 14712918 999
  107.0729 1465612 99
  120.0804 135101.2 9
  123.9715 146655.4 9
  125.9865 288989 19
//