ACCESSION: MSBNK-Eawag-EQ501304
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0920000000-0d78eabe3d4534f6c192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.76
103.0544 C8H7+ 1 103.0542 1.65
105.0698 C8H9+ 1 105.0699 -0.35
106.0651 C7H8N+ 1 106.0651 -0.44
107.0729 C7H9N+ 1 107.073 -0.47
120.0805 C8H10N+ 1 120.0808 -2.6
121.0886 C8H11N+ 1 121.0886 -0.15
122.0964 C8H12N+ 1 122.0964 -0.37
131.073 C9H9N+ 2 131.073 0.39
132.0806 C9H10N+ 1 132.0808 -1.55
134.0233 C7H4NO2+ 1 134.0237 -2.71
135.0315 C7H5NO2+ 2 135.0315 0.05
142.9897 C6H4ClO2+ 1 142.9894 1.69
152.9735 C7H2ClO2+ 1 152.9738 -1.67
153.982 C7H3ClO2+ 1 153.9816 2.82
168.9689 C7H2ClO3+ 1 168.9687 1.08
182.0966 C13H12N+ 1 182.0964 0.94
186.979 C7H4ClO4+ 1 186.9793 -1.2
190.9562 C6H4ClO3S+ 1 190.9564 -1.3
197.9859 C4H7ClN2O3S+ 3 197.986 -0.6
210.0914 C14H12NO+ 2 210.0913 0.26
211.0994 C14H13NO+ 2 211.0992 1.15
218.073 C13H13ClN+ 2 218.0731 -0.66
228.0567 C9H12N2O3S+ 2 228.0563 1.73
233.9622 C7H5ClNO4S+ 1 233.9622 -0.19
234.0306 C15H6O3+ 2 234.0311 -2.23
239.094 C15H13NO2+ 2 239.0941 -0.27
254.082 C12H15ClN2O2+ 2 254.0817 1.46
255.089 C15H13NO3+ 2 255.089 -0.03
259.0379 C14H10ClNO2+ NA 259.0395 -5.93
272.0473 C15H11ClNO2+ 1 272.0473 0.09
274.0637 C15H13ClNO2+ 1 274.0629 2.9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
79.0542 264491.2 8
103.0544 114156.6 3
105.0698 2360695 79
106.0651 375335.8 12
107.0729 12692182 427
120.0805 351777.1 11
121.065 127336.2 4
121.0886 4579111.5 154
122.0964 29639922 999
131.073 126762.7 4
132.0806 266892 8
134.0233 133159.5 4
135.0315 1022544.5 34
142.9897 255256.4 8
152.9735 552180.6 18
153.982 445419.4 15
168.9689 345875.3 11
182.0966 610779 20
186.979 200131 6
190.9562 199885.8 6
197.9859 570544.8 19
210.0914 981019.3 33
211.0994 221336.5 7
218.073 157717.2 5
228.0567 178188.2 6
233.9622 8273630.5 278
234.0306 1818886.9 61
239.094 293353.5 9
254.082 433259.8 14
255.089 298393 10
259.0379 540368.8 18
272.0473 289217.2 9
274.0637 172006.9 5
//
