ACCESSION: MSBNK-Eawag-EQ501303
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0950000000-87cc54223770bb435dd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 0.01
  107.073 C7H9N+ 1 107.073 0.02
  120.0807 C8H10N+ 1 120.0808 -0.37
  121.0886 C8H11N+ 1 121.0886 0.16
  122.0964 C8H12N+ 1 122.0964 -0.18
  123.0803 C8H11O+ 3 123.0804 -1.03
  132.0808 C9H10N+ 1 132.0808 0.19
  190.9556 C6H4ClO3S+ 1 190.9564 -4.17
  210.0911 C14H12NO+ 2 210.0913 -1.12
  211.0996 C11H16ClN2+ 2 211.0997 -0.07
  218.0729 C13H13ClN+ 2 218.0731 -1.08
  228.0581 C14H11ClN+ 1 228.0575 2.96
  233.9623 C7H5ClNO4S+ 1 233.9622 0.14
  234.0312 C15H6O3+ 2 234.0311 0.06
  238.0855 C15H12NO2+ 1 238.0863 -3.17
  239.0933 C15H13NO2+ 1 239.0941 -3.39
  244.052 C14H11ClNO+ 2 244.0524 -1.63
  246.0679 C14H13ClNO+ 2 246.068 -0.34
  254.081 C15H12NO3+ 2 254.0812 -0.65
  255.0888 C15H13NO3+ 2 255.089 -0.57
  256.0533 C15H11ClNO+ 1 256.0524 3.63
  259.0398 C14H10ClNO2+ 1 259.0395 1.13
  272.0481 C15H11ClNO2+ 1 272.0473 3.12
  274.063 C15H13ClNO2+ 1 274.0629 0.23
  290.0577 C15H13ClNO3+ 1 290.0578 -0.38
  337.0423 C15H14ClN2O3S+ 1 337.0408 4.44
  338.0251 C15H13ClNO4S+ 1 338.0248 0.71
  355.0516 C15H16ClN2O4S+ 1 355.0514 0.6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  105.0699 833878 31
  107.073 1838887.8 69
  120.0807 132249 4
  121.0649 125976.5 4
  121.0886 3316720 125
  122.0964 26457190 999
  123.0803 241261.2 9
  132.0808 308154 11
  190.9556 454531.1 17
  210.0911 1121973.1 42
  211.0996 245670.3 9
  218.0729 209186.8 7
  228.0581 342753.3 12
  233.9623 4990112.5 188
  234.0312 2171250 81
  238.0855 149304.7 5
  239.0933 615853.4 23
  244.052 166961.4 6
  246.0679 1195923.9 45
  254.081 1144746.6 43
  255.0888 539213.2 20
  256.0533 251407.2 9
  259.0398 561524.4 21
  272.0481 736542.9 27
  274.063 3313036.5 125
  290.0577 2077584.8 78
  337.0423 378572.2 14
  338.0251 246876.4 9
  355.0516 1343997.8 50
//