ACCESSION: MSBNK-Athens_Univ-AU267204
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.214 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$FOCUSED_ION: BASE_PEAK 296.0696
MS$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$SPLASH: splash10-001i-0900000000-e56d136b11b18b3e1c98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0591 C7H7N2+ 3 119.0604 -10.98
  120.0665 C4H10NO3+ 3 120.0655 7.88
  131.0584 C5H9NO3+ 3 131.0577 5.39
  132.0659 C5H10NO3+ 3 132.0655 2.96
  134.0588 H12N3O3S+ 5 134.0594 -4.76
  135.0621 C3H9N3O3+ 2 135.0638 -12.61
  136.0759 C8H10NO+ 4 136.0757 1.18
  140.0158 C6H6NOS+ 4 140.0165 -4.75
  143.0576 C6H9NO3+ 3 143.0577 -0.65
  146.0702 C8H8N3+ 4 146.0713 -7.32
  147.0775 C5H11N2O3+ 3 147.0764 7.06
  148.0847 C5H12N2O3+ 3 148.0842 3.32
  150.0542 H12N3O4S+ 3 150.0543 -0.56
  156.0097 C6H6NO2S+ 3 156.0114 -10.75
  159.0561 C3H13NO4S+ 4 159.056 0.82
  159.0762 C6H11N2O3+ 2 159.0764 -1.45
  160.0853 C6H12N2O3+ 3 160.0842 6.8
  161.0006 C4H5N2O3S+ 4 161.0015 -5.92
  161.089 C5[13]CH12N2O3+ 1 161.0881 5.54
  162.0658 C8H8N3O+ 5 162.0662 -2.36
  173.0577 C9H7N3O+ 5 173.0584 -3.82
  176.0255 C5H8N2O3S+ 5 176.025 2.7
  188.0805 C10H10N3O+ 4 188.0818 -6.87
  198.0208 C8H8NO3S+ 3 198.0219 -5.9
  201.0643 C11H9N2O2+ 3 201.0659 -7.9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  119.0591 432 23
  120.0665 308 16
  131.0584 1004 54
  132.0659 1088 59
  134.0588 18260 999
  135.0621 2804 153
  136.0759 632 34
  140.0158 324 17
  143.0576 416 22
  146.0702 5172 282
  147.0775 3580 195
  148.0847 972 53
  150.0542 352 19
  156.0097 1832 100
  159.0561 376 20
  159.0762 316 17
  160.0853 6532 357
  161.0006 320 17
  161.089 592 32
  162.0658 896 49
  173.0577 592 32
  176.0255 1240 67
  188.0805 448 24
  198.0208 816 44
  201.0643 828 45
//