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MassBank Record: MSBNK-Athens_Univ-AU101802

Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU101802
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1018

CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.0521122
CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS 723-46-6
CH$LINK: CHEBI 9332
CH$LINK: KEGG D00447
CH$LINK: PUBCHEM CID:5329
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
CH$LINK: COMPTOX DTXSID8026064

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 254.0589
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0a4i-0910000000-44dbcbdfb3ce5df0ba57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0448 C6H6NO+ 1 108.0444 3.36
  132.0668 C5H10NO3+ 2 132.0655 10.05
  146.07 C8H8N3+ 3 146.0713 -8.54
  147.0777 C5H11N2O3+ 3 147.0764 8.45
  148.085 C5H12N2O3+ 3 148.0842 4.82
  156.0101 C6H6NO2S+ 2 156.0114 -8.36
  157.0131 C10H5S+ 2 157.0106 15.51
  158.0062 C9H4NS+ 2 158.0059 1.73
  160.0855 C6H12N2O3+ 2 160.0842 7.55
  160.9998 C7HN2O3+ 2 160.9982 10.31
  161.0891 C4H11N5O2+ 1 161.0907 -10.3
  176.0263 C5H8N2O3S+ 3 176.025 7.24
  188.0806 C10H10N3O+ 1 188.0818 -6.78
  189.0835 C5H11N5O3+ 1 189.0856 -11.42
  190.0963 C10H12N3O+ 1 190.0975 -6.26
  194.0372 C8H8N3OS+ 2 194.0383 -5.45
  254.0589 C10H12N3O3S+ 1 254.0594 -1.93
  255.0601 C9H11N4O3S+ 1 255.0546 21.32
  256.0537 C10H12N2O4S+ 2 256.0512 9.76
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  108.0448 584 5
  132.0668 864 7
  146.07 4976 43
  147.0777 13372 117
  148.085 3516 31
  156.0101 113212 999
  157.0131 8032 70
  158.0062 4900 43
  160.0855 13404 118
  160.9998 1620 14
  161.0891 1200 10
  176.0263 1260 11
  188.0806 11560 102
  189.0835 1420 12
  190.0963 3068 27
  194.0372 2164 19
  254.0589 21824 192
  255.0601 2668 23
  256.0537 964 8
//

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