ACCESSION: MSBNK-Eawag-EQ01163856
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03k9-9800000000-c676dbd60bae66c8dffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.17
  66.035 C4H4N- 1 66.0349 1.19
  76.0194 C5H2N- 1 76.0193 1.89
  78.9859 CH3O2S- 1 78.9859 0.18
  79.019 C5H3O- 1 79.0189 0.93
  91.0191 C6H3O- 1 91.0189 1.75
  93.0345 C6H5O- 1 93.0346 -1.32
  94.0299 C5H4NO- 1 94.0298 1.19
  95.0139 C5H3O2- 1 95.0139 0.79
  116.0505 C8H6N- 1 116.0506 -0.51
  118.03 C7H4NO- 2 118.0298 1.19
  122.0247 C6H4NO2- 1 122.0248 -0.21
  128.0505 C9H6N- 1 128.0506 -0.23
  140.0504 C10H6N- 1 140.0506 -1.05
  142.0662 C10H8N- 1 142.0662 -0.02
  152.0226 C6H4N2O3- 1 152.0227 -0.7
  170.0611 C11H8NO- 1 170.0611 -0.42
  183.0691 C12H9NO- 1 183.069 0.66
  197.0489 C12H7NO2- 1 197.0482 3.39
  198.0557 C12H8NO2- 1 198.0561 -1.63
  227.0455 C12H7N2O3- 1 227.0462 -3.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.9624 20581668 999
  66.035 472567.8 22
  76.0194 689774.2 33
  78.9859 10171941 493
  79.019 1900418.2 92
  91.0191 681549.4 33
  93.0345 209897.8 10
  94.0299 700213.3 33
  95.0139 897109.6 43
  116.0505 1477876.6 71
  118.03 337791.4 16
  122.0247 16155313 784
  128.0505 638130.3 30
  140.0504 774386.4 37
  142.0662 9915448 481
  152.0226 413145.9 20
  170.0611 3877713.2 188
  183.0691 242243.5 11
  197.0489 726785.8 35
  198.0557 1268222 61
  227.0455 887884.1 43
//