MassBank Record: MSBNK-Eawag-EQ01163853
ACCESSION: MSBNK-Eawag-EQ01163853
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-334
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$SPLASH: splash10-004i-2190000000-9fb30da38bff47bbba55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.41
78.9859 CH3O2S- 1 78.9859 -0.11
122.0251 C6H4NO2- 2 122.0248 2.54
142.0668 C10H8N- 1 142.0662 4.16
170.0609 C11H8NO- 1 170.0611 -1.41
198.0559 C12H8NO2- 1 198.0561 -0.85
199.0639 C12H9NO2- 1 199.0639 -0.07
227.0461 C12H7N2O3- 1 227.0462 -0.59
228.054 C12H8N2O3- 1 228.054 0.02
229.0618 C12H9N2O3- 1 229.0619 -0.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
63.9624 3743368.8 53
78.9859 21469912 306
122.0251 1790010.2 25
142.0668 358504.5 5
170.0609 598230.9 8
198.0559 12478794 178
199.0639 1439107.8 20
227.0461 4165698 59
228.054 25960330 370
229.0618 69972384 999
//
system version 2.2.8-SNAPSHOT