ACCESSION: MSBNK-Eawag-EQ01163806
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$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$SPLASH: splash10-0udi-0900000000-d4ab51da59a102a16c85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.5
  78.0466 C6H6+ 1 78.0464 2.01
  104.0494 C7H6N+ 1 104.0495 -0.86
  127.0542 C10H7+ 1 127.0542 0.16
  128.0497 C3H12O3S+ 2 128.0502 -3.4
  128.0624 C10H8+ 1 128.0621 2.8
  129.0573 C9H7N+ 1 129.0573 -0.37
  129.0701 C10H9+ 1 129.0699 1.62
  154.065 C11H8N+ 1 154.0651 -0.94
  155.0734 C11H9N+ 1 155.073 2.72
  156.0805 C11H10N+ 1 156.0808 -1.59
  182.0602 C12H8NO+ 1 182.06 0.61
  183.0679 C12H9NO+ 1 183.0679 0.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.0338 12799.9 29
  78.0466 15576.2 35
  104.0494 6725.1 15
  127.0542 11541.8 26
  128.0497 13627.4 31
  128.0624 41277.7 94
  129.0573 22978.5 52
  129.0701 36838.2 84
  154.065 436648.4 999
  155.0734 14176 32
  156.0805 20811.2 47
  182.0602 32911.9 75
  183.0679 40334.9 92
//