ACCESSION: MSBNK-Athens_Univ-AU101804
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 254.0594
MS$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$SPLASH: splash10-052b-0900000000-ef143045595a430e870d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.044 C6H6NO+ 1 108.0444 -4.04
  119.0586 C4H9NO3+ 2 119.0577 7.87
  121.0744 C4H11NO3+ 2 121.0733 8.84
  131.0598 C8H7N2+ 2 131.0604 -4.37
  133.0706 C5H11NO3+ 1 133.0733 -20.83
  143.0608 C9H7N2+ 3 143.0604 2.95
  145.0614 C5H9N2O3+ 2 145.0608 4.51
  146.0707 C8H8N3+ 3 146.0713 -4.25
  147.0778 C8H9N3+ 3 147.0791 -8.56
  156.011 C6H6NO2S+ 2 156.0114 -2.39
  157.0131 C10H5S+ 2 157.0106 15.68
  159.0773 C6H11N2O3+ 2 159.0764 5.32
  160.0857 C9H10N3+ 2 160.0869 -7.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  108.044 508 174
  119.0586 304 104
  121.0744 360 124
  131.0598 432 148
  133.0706 380 130
  143.0608 528 181
  145.0614 372 128
  146.0707 2536 873
  147.0778 2016 694
  156.011 2900 999
  157.0131 344 118
  159.0773 452 155
  160.0857 2004 690
//