ACCESSION: MSBNK-Eawag-EQ01163855
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11638

CH$NAME: Nimesulide
CH$NAME: N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂N₂O₅S
CH$EXACT_MASS: 308.046692484
CH$SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
CH$LINK: CHEBI 44445
CH$LINK: PUBCHEM CID:4495
CH$LINK: INCHIKEY HYWYRSMBCFDLJT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4339

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.689 min

MS$FOCUSED_ION: BASE_PEAK 307.0393
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0200-6910000000-b9b9262cc4f42c8b993d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.17
  76.0193 C5H2N- 1 76.0193 0.38
  78.9859 CH3O2S- 1 78.9859 -0.01
  79.0189 C5H3O- 1 79.0189 0.06
  91.0192 C6H3O- 1 91.0189 2.76
  93.0349 C6H5O- 1 93.0346 3.69
  94.0298 C5H4NO- 1 94.0298 -0.84
  95.014 C5H3O2- 1 95.0139 1.99
  116.0507 C8H6N- 1 116.0506 1.4
  118.0297 C7H4NO- 1 118.0298 -0.87
  122.0247 C6H4NO2- 1 122.0248 -0.4
  128.0503 C9H6N- 1 128.0506 -2.02
  142.0662 C10H8N- 1 142.0662 0.08
  152.0226 C6H4N2O3- 1 152.0227 -0.6
  170.0611 C11H8NO- 1 170.0611 -0.42
  182.061 C12H8NO- 1 182.0611 -1.03
  183.0691 C12H9NO- 1 183.069 0.5
  197.0483 C12H7NO2- 1 197.0482 0.13
  198.0561 C12H8NO2- 1 198.0561 0.3
  199.0639 C12H9NO2- 1 199.0639 0.01
  227.0462 C12H7N2O3- 1 227.0462 0.14
  228.0541 C12H8N2O3- 1 228.054 0.42
  229.0619 C12H9N2O3- 1 229.0619 0.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.9624 17329498 892
  76.0193 911552.4 46
  78.9859 16133189 830
  79.0189 2373212.8 122
  91.0192 324244.8 16
  93.0349 492693.3 25
  94.0298 279487.4 14
  95.014 434338.8 22
  116.0507 241776.6 12
  118.0297 283401.4 14
  122.0247 19401760 999
  128.0503 455243.5 23
  142.0662 11334172 583
  152.0226 915688.4 47
  170.0611 6467209.5 332
  182.061 318129.3 16
  183.0691 800504.9 41
  197.0483 1399226.6 72
  198.0561 7015905.5 361
  199.0639 1353010.2 69
  227.0462 3942689.5 203
  228.0541 532218.8 27
  229.0619 4919236 253
//