ACCESSION: MSBNK-Eawag-EQ01163807
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ufr-1900000000-c98e177990c411bb9901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.08
  52.0307 C4H4+ 1 52.0308 -1.61
  77.0386 C6H5+ 1 77.0386 0.49
  78.0339 C5H4N+ 1 78.0338 0.48
  78.0464 C6H6+ 1 78.0464 -0.14
  95.0492 C6H7O+ 1 95.0491 0.56
  102.0467 C8H6+ 1 102.0464 2.96
  104.0498 C7H6N+ 2 104.0495 3.1
  105.045 C6H5N2+ 2 105.0447 2.67
  115.0543 C9H7+ 1 115.0542 0.69
  127.0541 C10H7+ 2 127.0542 -0.75
  128.0495 C3H12O3S+ 2 128.0502 -4.95
  128.0622 C10H8+ 1 128.0621 0.78
  129.0573 C9H7N+ 1 129.0573 -0.01
  145.065 C10H9O+ 1 145.0648 1.43
  146.06 C9H8NO+ 1 146.06 -0.42
  154.065 C11H8N+ 1 154.0651 -0.64
  155.0605 C10H7N2+ 2 155.0604 0.87
  182.0605 C12H8NO+ 1 182.06 2.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 13716 53
  52.0307 12803.2 50
  77.0386 14339.9 56
  78.0339 28338.4 110
  78.0464 23787.6 93
  95.0492 6115.7 23
  102.0467 18496.2 72
  104.0498 12994.5 50
  105.045 8635.7 33
  115.0543 16820.9 65
  127.0541 35290.8 138
  128.0495 60218.9 235
  128.0622 47511.2 185
  129.0573 16266.5 63
  145.065 17523.6 68
  146.06 26202.5 102
  154.065 255223.1 999
  155.0605 38086.4 149
  182.0605 10802.5 42
//