ACCESSION: MSBNK-Eawag-EQ501307
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-c44bd4c3d4847d62791c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.92
  51.0229 C4H3+ 1 51.0229 -0.66
  52.0307 C4H4+ 1 52.0308 -1.07
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0385 C4H5+ 1 53.0386 -1.69
  62.0148 C5H2+ 1 62.0151 -4.47
  62.9632 CClO+ 1 62.9632 -1.04
  63.0229 C5H3+ 1 63.0229 -0.31
  72.984 C3H2Cl+ 1 72.984 0.53
  77.0386 C6H5+ 1 77.0386 -0.33
  78.0338 C5H4N+ 1 78.0338 -0.81
  79.0179 C5H3O+ 1 79.0178 0.89
  79.0419 C5H5N+ 1 79.0417 2.55
  79.0542 C6H7+ 1 79.0542 -0.28
  80.0493 C5H6N+ 1 80.0495 -2.75
  84.9839 C4H2Cl+ 1 84.984 -0.29
  86.9995 C4H4Cl+ 1 86.9996 -0.77
  89.0258 C6H3N+ 1 89.026 -1.7
  90.0102 C6H2O+ 2 90.01 2.26
  90.0465 C7H6+ 1 90.0464 0.55
  91.054 C7H7+ 1 91.0542 -2.49
  94.0287 C5H4NO+ 1 94.0287 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.07
  96.9839 C5H2Cl+ 1 96.984 -0.66
  98.9996 C5H4Cl+ 1 98.9996 -0.2
  103.0543 C8H7+ 1 103.0542 0.31
  105.0449 C6H5N2+ 2 105.0447 1.73
  105.0699 C8H9+ 1 105.0699 0.01
  106.0651 C7H8N+ 1 106.0651 -0.22
  107.0729 C7H9N+ 1 107.073 -0.26
  112.9789 C5H2ClO+ 1 112.9789 0.48
  114.011 C5H5ClN+ 1 114.0105 4.26
  114.9949 C5H4ClO+ 1 114.9945 2.98
  119.0126 C7H3O2+ 1 119.0128 -1.57
  120.0807 C8H10N+ 1 120.0808 -0.25
  121.0886 C8H11N+ 1 121.0886 0.35
  122.0963 C8H12N+ 1 122.0964 -0.87
  124.979 C6H2ClO+ 1 124.9789 1.05
  125.9868 C6H3ClO+ 1 125.9867 0.47
  135.0315 C7H5NO2+ 2 135.0315 0.17
  140.9741 C6H2ClO2+ 1 140.9738 2.41
  153.9816 C7H3ClO2+ 1 153.9816 -0.06
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0151 122246.5 7
  51.0229 624123.2 39
  52.0307 123105.1 7
  53.0022 992947.8 62
  53.0385 199757.4 12
  62.0148 221309.3 13
  62.9632 189735.3 11
  63.0229 1355048.9 85
  72.984 319302.1 20
  77.0386 1094339.2 68
  78.0338 275442.4 17
  79.0179 291799.2 18
  79.0419 108119.8 6
  79.0542 1762305.6 110
  80.0493 120153.1 7
  84.9839 200948.8 12
  86.9995 414285.9 26
  89.0258 358976 22
  90.0102 449063.4 28
  90.0465 211729.5 13
  91.054 133111 8
  94.0287 328254.7 20
  95.0491 381637.9 23
  96.9839 1553105.9 97
  98.9996 179255.2 11
  103.0543 698598.1 43
  105.0449 324415.5 20
  105.0699 924713.7 58
  106.0651 14821190 931
  107.0127 744720.6 46
  107.0368 633104.1 39
  107.0729 15900343 999
  112.9789 422729.2 26
  114.011 212277.1 13
  114.9949 202603.8 12
  119.0126 134295.2 8
  120.0807 736012.1 46
  121.0886 294147.5 18
  122.0963 386392.9 24
  124.979 1362825.1 85
  125.9868 3130897.5 196
  135.0315 163314.7 10
  140.9741 205653.8 12
  153.9816 919330.4 57
//