ACCESSION: MSBNK-Eawag-EQ01163857
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$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$SPLASH: splash10-03di-9300000000-9acf0ef43b56ac283003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.1
  63.9624 O2S- 1 63.9624 -0.05
  65.0033 C4HO- 1 65.0033 -0.39
  66.035 C4H4N- 1 66.0349 0.5
  76.0193 C5H2N- 1 76.0193 0.38
  78.986 CH3O2S- 1 78.9859 0.66
  79.0191 C5H3O- 1 79.0189 1.8
  80.0143 C4H2NO- 1 80.0142 1.6
  91.0193 C6H3O- 1 91.0189 3.6
  94.0297 C5H4NO- 1 94.0298 -1.81
  95.0142 C5H3O2- 1 95.0139 3.2
  116.0506 C8H6N- 1 116.0506 0.54
  122.0247 C6H4NO2- 1 122.0248 -0.52
  128.0509 C9H6N- 1 128.0506 2.51
  140.0503 C10H6N- 1 140.0506 -2.03
  142.0664 C10H8N- 1 142.0662 1.37
  170.0614 C11H8NO- 1 170.0611 1.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0036 312579 13
  63.9624 22866134 999
  65.0033 498388.6 21
  66.035 679721.1 29
  76.0193 620510.1 27
  78.986 2687707.2 117
  79.0191 520932.2 22
  80.0143 252981.3 11
  91.0193 753568.4 32
  94.0297 1213145.2 53
  95.0142 595481.2 26
  116.0506 1846316.5 80
  122.0247 5025646.5 219
  128.0509 217773.7 9
  140.0503 1090660.1 47
  142.0664 2314229 101
  170.0614 437329.3 19
//