ACCESSION: MSBNK-Eawag-EQ01163803
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001l-0590000000-13b69e2f7b261f7f0f27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 4.01
  93.0335 C6H5O+ 1 93.0335 -0.36
  154.0652 C11H8N+ 1 154.0651 0.74
  156.0805 C11H10N+ 1 156.0808 -1.79
  182.0601 C12H8NO+ 1 182.06 0.27
  183.0676 C12H9NO+ 1 183.0679 -1.23
  184.075 C12H10NO+ 1 184.0757 -3.71
  200.0705 C12H10NO2+ 1 200.0706 -0.57
  213.0658 C12H9N2O2+ 1 213.0659 -0.31
  215.0575 C12H9NO3+ 1 215.0577 -0.98
  230.068 C12H10N2O3+ 1 230.0686 -2.57
  292.0511 C13H12N2O4S+ 1 292.0512 -0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0388 6586.2 23
  93.0335 7121.1 25
  154.0652 13387.3 48
  156.0805 32706.7 118
  182.0601 16147.6 58
  183.0676 207290.5 753
  184.075 68389.5 248
  200.0705 45331 164
  213.0658 104067.8 378
  215.0575 19583.5 71
  230.068 74288.2 269
  292.0511 274964.5 999
//