ACCESSION: MSBNK-Athens_Univ-AU267205
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2672

CH$NAME: Acetyl-sulfamethoxazole
CH$NAME: Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.0626769
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS 21312-10-7
CH$LINK: CHEBI 31169
CH$LINK: KEGG D01601
CH$LINK: PUBCHEM CID:65280
CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.212 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$FOCUSED_ION: BASE_PEAK 296.0699
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001j-0900000000-c9ceffd6e2a1c842f7bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0607 CH13NO3S+ 2 119.0611 -2.83
  131.0596 C8H7N2+ 3 131.0604 -6.02
  132.0672 C8H8N2+ 3 132.0682 -7.65
  133.0677 C6H13OS+ 3 133.0682 -3.65
  134.0591 C5H10O4+ 5 134.0574 12.65
  135.0619 C4[13]CH10O4+ 1 135.0613 4.95
  140.0172 C6H6NOS+ 2 140.0165 5.21
  143.0574 C6H9NO3+ 2 143.0577 -1.82
  145.0669 C5H11N3S+ 5 145.0668 0.69
  146.0703 C8H8N3+ 4 146.0713 -6.86
  147.0777 C10H11O+ 3 147.0804 -18.65
  148.0853 C9[13]CH11O+ 1 148.0843 6.16
  159.0793 C9H9N3+ 4 159.0791 1.25
  160.085 C6H12N2O3+ 3 160.0842 4.84
  161.001 C4H5N2O3S+ 4 161.0015 -3.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  119.0607 416 82
  131.0596 1120 221
  132.0672 636 125
  133.0677 360 71
  134.0591 5056 999
  135.0619 352 69
  140.0172 528 104
  143.0574 332 65
  145.0669 364 71
  146.0703 3088 610
  147.0777 1912 377
  148.0853 312 61
  159.0793 300 59
  160.085 1652 326
  161.001 300 59
//