ACCESSION: MSBNK-Eawag-EQ01163854
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$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$SPLASH: splash10-004i-6970000000-f009f7ea9e7f7e2b6c7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.11
  76.0193 C5H2N- 1 76.0193 0.48
  78.9859 CH3O2S- 1 78.9859 0.08
  79.019 C5H3O- 1 79.0189 0.54
  121.0169 C6H3NO2- 1 121.0169 0.17
  122.0248 C6H4NO2- 1 122.0248 0.1
  142.0662 C10H8N- 1 142.0662 -0.35
  152.0223 C6H4N2O3- 1 152.0227 -3.11
  170.0611 C11H8NO- 1 170.0611 -0.06
  182.0605 C12H8NO- 1 182.0611 -3.46
  183.0689 C12H9NO- 1 183.069 -0.59
  197.0491 C12H7NO2- 1 197.0482 4.47
  198.056 C12H8NO2- 1 198.0561 -0.16
  199.0637 C12H9NO2- 1 199.0639 -1.06
  227.0462 C12H7N2O3- 1 227.0462 0.08
  228.0539 C12H8N2O3- 1 228.054 -0.45
  229.0618 C12H9N2O3- 1 229.0619 -0.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.9624 9674371 320
  76.0193 272144.8 9
  78.9859 23564828 780
  79.019 1623688 53
  121.0169 309030.4 10
  122.0248 13095537 433
  142.0662 5417133.5 179
  152.0223 659597.1 21
  170.0611 5353308 177
  182.0605 388272.4 12
  183.0689 622337.7 20
  197.0491 902280.9 29
  198.056 18581118 615
  199.0637 3748200.2 124
  227.0462 6250326 207
  228.0539 6371379 211
  229.0618 30161990 999
//