ACCESSION: MSBNK-Athens_Univ-AU267203
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.213 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$FOCUSED_ION: BASE_PEAK 296.0693
MS$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$SPLASH: splash10-001j-0900000000-c28e6d4095d9771cbfec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.06 C8H7N2+ 3 131.0604 -3.09
  132.0673 C8H8N2+ 3 132.0682 -7.07
  133.0646 C9H9O+ 4 133.0648 -1.53
  134.0589 C8H8NO+ 5 134.06 -8.31
  135.0625 C7[13]CH8NO+ 1 135.0639 -11.01
  136.0743 C8H10NO+ 4 136.0757 -10.46
  137.0784 C7[13]CH10NO+ 1 137.0796 -8.87
  140.015 C3H8O4S+ 4 140.0138 8.99
  146.07 C8H8N3+ 4 146.0713 -8.57
  147.0772 C5H11N2O3+ 3 147.0764 5.34
  148.0613 C5H10NO4+ 3 148.0604 5.72
  148.0848 C5H12N2O3+ 3 148.0842 3.9
  149.0698 C8H9N2O+ 2 149.0709 -7.91
  150.0544 H12N3O4S+ 3 150.0543 0.47
  150.0778 C8H10N2O+ 2 150.0788 -6.59
  151.0304 C4H9NO3S+ 3 151.0298 4.37
  151.0574 C9H11S+ 3 151.0576 -1.3
  152.0698 H14N3O4S+ 3 152.07 -0.89
  156.0097 C9H2NO2+ 3 156.008 11.12
  156.9956 C6H5O3S+ 4 156.9954 1.1
  157.0134 C8[13]CH2NO2+ 1 157.0119 9.74
  158.0072 C9H4NS+ 3 158.0059 8.01
  160.0855 C6H12N2O3+ 3 160.0842 7.63
  161.0003 C4H5N2O3S+ 4 161.0015 -7.45
  161.0708 C9H9N2O+ 3 161.0709 -1.08
  161.0883 C5[13]CH12N2O3+ 1 161.0881 1.08
  162.0649 C8H8N3O+ 4 162.0662 -8.14
  163.0864 C9H11N2O+ 2 163.0866 -1.46
  167.026 C7H7N2OS+ 3 167.0274 -8.01
  172.0853 C7H12N2O3+ 3 172.0842 6.27
  173.0578 C9H7N3O+ 5 173.0584 -3.15
  174.0778 C10H10N2O+ 3 174.0788 -5.43
  176.0263 C5H8N2O3S+ 4 176.025 7.17
  177.0111 C8H5N2OS+ 3 177.0117 -3.29
  188.0802 C7H12N2O4+ 3 188.0792 5.66
  189.0886 C10H11N3O+ 3 189.0897 -5.85
  190.0948 C7H14N2O4+ 3 190.0948 0.16
  194.0369 C8H8N3OS+ 5 194.0383 -7.03
  195.0218 C8H7N2O2S+ 2 195.0223 -2.31
  195.0415 C7[13]CH8N3OS+ 1 195.0422 -3.55
  198.0206 C8H8NO3S+ 3 198.0219 -6.65
  199.0239 C7[13]CH8NO3S+ 1 199.0258 -9.91
  200.0185 C8H8NO3[34]S+ 1 200.0183 1.17
  201.0644 C11H9N2O2+ 3 201.0659 -7.2
  218.0384 C10H8N3OS+ 3 218.0383 0.69
  236.0478 C10H10N3O2S+ 2 236.0488 -4.25
  296.0711 C12H14N3O4S+ 1 296.07 3.89
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  131.06 556 13
  132.0673 940 22
  133.0646 344 8
  134.0589 42164 999
  135.0625 4724 111
  136.0743 4296 101
  137.0784 464 10
  140.015 300 7
  146.07 7568 179
  147.0772 5668 134
  148.0613 312 7
  148.0848 1272 30
  149.0698 416 9
  150.0544 2856 67
  150.0778 308 7
  151.0304 344 8
  151.0574 448 10
  152.0698 884 20
  156.0097 5068 120
  156.9956 404 9
  157.0134 680 16
  158.0072 432 10
  160.0855 12320 291
  161.0003 1364 32
  161.0708 544 12
  161.0883 1312 31
  162.0649 3776 89
  163.0864 332 7
  167.026 344 8
  172.0853 440 10
  173.0578 376 8
  174.0778 344 8
  176.0263 2004 47
  177.0111 528 12
  188.0802 4732 112
  189.0886 1348 31
  190.0948 1812 42
  194.0369 2908 68
  195.0218 360 8
  195.0415 336 7
  198.0206 14708 348
  199.0239 1504 35
  200.0185 592 14
  201.0644 1408 33
  218.0384 460 10
  236.0478 532 12
  296.0711 1104 26
//