ACCESSION: MSBNK-Eawag-EQ501306
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-10b615d76786833fd422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9843 C3H2Cl+ 1 72.984 4.08
  77.0387 C6H5+ 1 77.0386 2.05
  78.0336 C5H4N+ 1 78.0338 -2.66
  79.0178 C5H3O+ 1 79.0178 -0.75
  79.0541 C6H7+ 1 79.0542 -1.25
  86.9993 C4H4Cl+ 1 86.9996 -3.4
  91.0539 C7H7+ 1 91.0542 -3.08
  94.029 C5H4NO+ 2 94.0287 2.42
  96.9838 C5H2Cl+ 1 96.984 -1.53
  98.9995 C5H4Cl+ 1 98.9996 -0.81
  103.0541 C8H7+ 2 103.0542 -1.46
  105.0698 C8H9+ 1 105.0699 -0.79
  106.0651 C7H8N+ 1 106.0651 -0.58
  107.0729 C7H9N+ 1 107.073 -0.4
  112.9791 C5H2ClO+ 1 112.9789 2.17
  114.0107 C5H5ClN+ 1 114.0105 1.45
  114.9948 C5H4ClO+ 1 114.9945 2.64
  117.0573 C8H7N+ 1 117.0573 0.26
  120.0809 C8H10N+ 2 120.0808 1.15
  121.0886 C8H11N+ 1 121.0886 -0.15
  122.0964 C8H12N+ 1 122.0964 -0.3
  124.9787 C6H2ClO+ 1 124.9789 -1.21
  125.9869 C6H3ClO+ 1 125.9867 1.68
  134.0236 C7H4NO2+ 2 134.0237 -0.54
  135.0314 C7H5NO2+ 2 135.0315 -0.85
  140.9737 C6H2ClO2+ 1 140.9738 -0.73
  142.9894 C6H4ClO2+ 1 142.9894 -0.45
  152.9735 C7H2ClO2+ 1 152.9738 -1.87
  152.9858 ClH8NO4S+ 1 152.9857 0.67
  153.9816 C7H3ClO2+ 1 153.9816 -0.26
  155.9845 C6H3ClNO2+ 2 155.9847 -1.38
  167.0733 C12H9N+ 2 167.073 1.88
  168.081 C12H10N+ 2 168.0808 1.35
  170.9845 C7H4ClO3+ 1 170.9843 1.12
  192.0815 C8H16O3S+ 2 192.0815 0.3
  197.9854 C7H4NO4S+ 2 197.9856 -0.91
  233.9621 C7H5ClNO4S+ 1 233.9622 -0.58
  234.0319 C12H9ClNO2+ 2 234.0316 1.3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  72.9843 127955.3 4
  77.0387 432524.8 15
  78.0336 178257.1 6
  79.0178 266044.1 9
  79.0541 1099475.6 40
  86.9993 180361.3 6
  91.0539 136699.9 5
  94.029 223314.3 8
  96.9838 464670 17
  98.9995 242925.3 8
  103.0541 543677.8 20
  105.0698 2671535.2 98
  106.0286 219533.5 8
  106.0651 4756592.5 175
  107.0129 599024.6 22
  107.0374 749719.2 27
  107.0729 27130824 999
  112.9791 535576 19
  114.0107 362807.8 13
  114.9948 291606.3 10
  117.0573 157205.9 5
  120.0809 546391.3 20
  121.0886 2129083.5 78
  122.0964 5406593.5 199
  124.9787 1022118.4 37
  125.9869 1276402.5 46
  134.0236 395304.9 14
  135.0314 2105651.8 77
  140.9737 487604.6 17
  142.9894 197396 7
  152.9735 1260918 46
  152.9858 116365.4 4
  153.9816 2371077.8 87
  155.9845 161271.4 5
  167.0733 222239.3 8
  168.081 155254.4 5
  170.9845 331148.6 12
  192.0815 126741.4 4
  197.9854 257816.6 9
  233.9621 784221.9 28
  234.0319 107715.2 3
//