ACCESSION: MSBNK-Eawag-EQ501308
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-3a88cfeda37af9139c31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.6
  51.0229 C4H3+ 1 51.0229 -0.51
  52.0181 C3H2N+ 1 52.0182 -1.31
  52.0307 C4H4+ 1 52.0308 -1.29
  53.0022 C3HO+ 1 53.0022 0.13
  53.0385 C4H5+ 1 53.0386 -1.4
  61.0073 C5H+ 1 61.0073 0.42
  62.0151 C5H2+ 1 62.0151 -0.53
  62.9631 CClO+ 1 62.9632 -1.59
  63.0229 C5H3+ 1 63.0229 -0.68
  68.0129 C3H2NO+ 1 68.0131 -3.47
  72.9839 C3H2Cl+ 1 72.984 -0.42
  77.0385 C6H5+ 1 77.0386 -0.72
  78.0338 C5H4N+ 1 78.0338 0.27
  79.0178 C5H3O+ 1 79.0178 -0.66
  79.0543 C6H7+ 1 79.0542 0.59
  80.0496 C5H6N+ 1 80.0495 1.06
  84.984 C4H2Cl+ 1 84.984 0.88
  86.9995 C4H4Cl+ 1 86.9996 -0.86
  89.026 C6H3N+ 1 89.026 0.44
  89.0385 C7H5+ 1 89.0386 -1.05
  90.01 C6H2O+ 1 90.01 0.14
  90.0465 C7H6+ 1 90.0464 0.81
  91.0181 C6H3O+ 2 91.0178 2.38
  91.0542 C7H7+ 1 91.0542 -0.57
  94.0286 C5H4NO+ 1 94.0287 -1.88
  95.0489 C6H7O+ 1 95.0491 -2.48
  96.984 C5H2Cl+ 1 96.984 0.44
  97.9916 C5H3Cl+ 1 97.9918 -1.32
  103.0543 C8H7+ 1 103.0542 0.68
  105.0448 C6H5N2+ 1 105.0447 0.64
  105.0698 C8H9+ 1 105.0699 -0.72
  106.0651 C7H8N+ 1 106.0651 -0.15
  107.073 C7H9N+ 1 107.073 0.1
  112.9784 C5H2ClO+ 1 112.9789 -4.18
  120.0807 C8H10N+ 1 120.0808 -0.44
  123.9709 C6HClO+ 1 123.971 -1.38
  124.9786 C6H2ClO+ 1 124.9789 -2.31
  125.9867 C6H3ClO+ 1 125.9867 0.29
  139.0552 C2H16ClO2S+ 1 139.0554 -1.77
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0151 250298.8 13
  51.0229 1295744 70
  52.0181 163039.8 8
  52.0307 211596.3 11
  53.0022 2327294.5 125
  53.0385 246758.4 13
  61.0073 212663.6 11
  62.0151 1379124.6 74
  62.9631 307685 16
  63.0229 3122302 168
  68.0129 133666.4 7
  72.9839 935399.5 50
  77.0385 1930872.6 104
  78.0338 333850 18
  79.0178 349161.7 18
  79.0543 1803066.5 97
  80.0496 295223.2 15
  84.984 279079.1 15
  86.9995 170413 9
  89.026 148534 8
  89.0385 507719.4 27
  90.01 1253535.8 67
  90.0465 356932.8 19
  91.0181 152813.9 8
  91.0542 248786 13
  94.0286 169200.9 9
  95.0489 631604.6 34
  96.984 1533545.9 82
  97.9916 135092.2 7
  103.0543 359639.5 19
  105.0448 527031.5 28
  105.0698 186345.3 10
  106.0651 18458654 999
  107.0371 119086.7 6
  107.073 5546147.5 300
  112.9784 144666.4 7
  120.0807 451223.1 24
  123.9709 251165.7 13
  124.9786 443509.8 24
  125.9867 1540522.2 83
  139.0552 115761.6 6
//