ACCESSION: MSBNK-Eawag-EQ01163808
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 150%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$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 7.676 min

MS$FOCUSED_ION: BASE_PEAK 132.9581
MS$FOCUSED_ION: PRECURSOR_M/Z 309.054
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$SPLASH: splash10-0fb9-4900000000-ddd1e0e18de022104e38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.66
  51.0229 C4H3+ 1 51.0229 -1.42
  52.0309 C4H4+ 1 52.0308 2.5
  53.0388 C4H5+ 1 53.0386 3.39
  77.0385 C6H5+ 1 77.0386 -1.29
  78.0338 C5H4N+ 1 78.0338 -0.89
  78.0463 C6H6+ 1 78.0464 -1.22
  89.0387 C7H5+ 1 89.0386 1.04
  95.0492 C6H7O+ 1 95.0491 0.8
  101.0387 C8H5+ 1 101.0386 0.86
  102.0464 C8H6+ 1 102.0464 -0.25
  105.045 C6H5N2+ 2 105.0447 2.89
  115.0543 C9H7+ 1 115.0542 0.36
  126.0462 C10H6+ 2 126.0464 -1.33
  128.0496 C3H12O3S+ 2 128.0502 -4.12
  128.0619 C10H8+ 2 128.0621 -1.37
  129.0447 C8H5N2+ 1 129.0447 0.01
  145.0648 C10H9O+ 2 145.0648 0.38
  146.0601 C9H8NO+ 1 146.06 0.31
  153.0577 C11H7N+ 2 153.0573 2.93
  154.065 C11H8N+ 1 154.0651 -0.94
  155.0606 C10H7N2+ 2 155.0604 1.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.015 6983.4 82
  51.0229 47028.2 558
  52.0309 11470.9 136
  53.0388 8101.8 96
  77.0385 29870 354
  78.0338 28509.7 338
  78.0463 32059.6 380
  89.0387 9694.5 115
  95.0492 19212.7 228
  101.0387 8570.9 101
  102.0464 27517.4 326
  105.045 21005.2 249
  115.0543 15451.5 183
  126.0462 15500.8 184
  128.0496 84116 999
  128.0619 32259.7 383
  129.0447 15113.8 179
  145.0648 10867.8 129
  146.0601 22156.3 263
  153.0577 16603.3 197
  154.065 74332 882
  155.0606 32538.7 386
//