ACCESSION: MSBNK-Eawag-EQ01163804
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0910000000-8e05eb5f672353364f0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.85
  129.0584 C3H13O3S+ 1 129.058 3.15
  129.0701 C10H9+ 1 129.0699 2.1
  154.065 C11H8N+ 1 154.0651 -0.94
  155.0733 C11H9N+ 1 155.073 2.03
  156.0801 C11H10N+ 1 156.0808 -4.14
  166.0655 C12H8N+ 1 166.0651 2.45
  182.0602 C12H8NO+ 1 182.06 0.69
  183.0677 C12H9NO+ 1 183.0679 -0.81
  184.0753 C12H10NO+ 1 184.0757 -2.05
  200.071 C12H10NO2+ 1 200.0706 2.03
  213.066 C12H9N2O2+ 1 213.0659 0.62
  214.0739 C12H10N2O2+ 1 214.0737 0.98
  215.0583 C12H9NO3+ 1 215.0577 2.78
  292.0525 C13H12N2O4S+ 1 292.0512 4.52
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 11991.8 35
  129.0584 9046.8 26
  129.0701 23730 70
  154.065 178762.9 531
  155.0733 16049.8 47
  156.0801 35146.7 104
  166.0655 11992.9 35
  182.0602 33255.3 98
  183.0677 336194.8 999
  184.0753 50474.6 149
  200.071 26320 78
  213.066 22045.9 65
  214.0739 23508.4 69
  215.0583 25856 76
  292.0525 21863 64
//