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MassBank Record: MSBNK-Athens_Univ-AU267202

Acetyl-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-AU267202
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.239 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$FOCUSED_ION: BASE_PEAK 296.0692
MS$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$SPLASH: splash10-0002-0940000000-8bb5c89947527f9c9380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0689 C2H14NO3S+ 3 132.0689 0.23
  134.0591 H12N3O3S+ 5 134.0594 -2.28
  135.0652 C5H11O4+ 4 135.0652 0.01
  136.0743 C8H10NO+ 4 136.0757 -10.19
  137.0782 C7[13]CH10NO+ 1 137.0796 -10
  145.0746 C6H11NO3+ 2 145.0733 8.8
  146.0699 C5H10N2O3+ 4 146.0686 9.12
  147.0777 C5H11N2O3+ 3 147.0764 8.67
  148.0854 C5H12N2O3+ 3 148.0842 7.84
  149.0695 C5H11NO4+ 2 149.0683 8.65
  150.0539 C8H8NO2+ 3 150.055 -7.01
  150.0782 C8H10N2O+ 2 150.0788 -3.88
  151.0299 C4H9NO3S+ 4 151.0298 0.71
  151.0562 C7[13]CH8NO2+ 1 151.0589 -17.86
  152.0697 H14N3O4S+ 3 152.07 -1.58
  156.0096 C6H6NO2S+ 3 156.0114 -11.25
  158.008 C6H6NO2[34]S+ 1 158.0077 1.63
  160.0854 C6H12N2O3+ 3 160.0842 7.2
  161.0007 C4H5N2O3S+ 4 161.0015 -5.2
  161.0889 C5[13]CH12N2O3+ 1 161.0881 4.69
  162.065 C8H8N3O+ 4 162.0662 -7.4
  172.0853 C7H12N2O3+ 3 172.0842 6.01
  174.0227 C6H8NO3S+ 4 174.0219 4.57
  176.0265 C8H6N3S+ 4 176.0277 -6.67
  177.0096 C5H7NO4S+ 4 177.009 2.98
  188.0802 C7H12N2O4+ 3 188.0792 5.49
  189.0867 C7H13N2O4+ 3 189.087 -1.44
  190.0955 C10H12N3O+ 3 190.0975 -10.49
  191.0782 C11H13NS+ 2 191.0763 9.99
  191.0991 C9[13]CH12N3O+ 1 191.1014 -12.14
  193.042 C9H9N2OS+ 3 193.043 -5.46
  194.0373 C8H8N3OS+ 4 194.0383 -4.9
  195.0194 C11H3N2O2+ 2 195.0189 2.49
  195.0404 C7[13]CH8N3OS+ 1 195.0422 -9.22
  196.0316 C8H8N3O[34]S+ 1 196.0346 -15.41
  198.0205 C8H8NO3S+ 3 198.0219 -7.29
  199.0234 C7[13]CH8NO3S+ 1 199.0258 -12.38
  200.0176 C8H8NO3[34]S+ 1 200.0183 -3.3
  201.0628 C12H11NS+ 3 201.0607 10.68
  202.0973 C11H12N3O+ 2 202.0975 -0.76
  203.0769 C12H13NS+ 3 203.0763 2.84
  214.0957 C9H14N2O4+ 2 214.0948 4.4
  215.0954 C8H13N3O4+ 1 215.0901 24.68
  216.031 C8H10NO4S+ 3 216.0325 -7.11
  216.0876 C12H12N2O2+ 1 216.0893 -7.96
  218.0374 C10H8N3OS+ 4 218.0383 -4.03
  230.0912 C12H12N3O2+ 1 230.0924 -5.28
  231.0958 C11[13]CH12N3O2+ 1 231.0963 -1.99
  232.1087 C12H14N3O2+ 1 232.1081 2.77
  236.0466 C10H10N3O2S+ 2 236.0488 -9.29
  237.0482 C9[13]CH10N3O2S+ 1 237.0527 -18.92
  237.0535 C9[13]CH10N3O2S+ 1 237.0527 3.28
  238.0444 C10H10N2O3S+ 1 238.0407 15.59
  254.0592 C10H12N3O3S+ 2 254.0594 -0.75
  278.0582 C12H12N3O3S+ 1 278.0594 -4.35
  296.0694 C12H14N3O4S+ 1 296.07 -1.91
  297.0725 C11[13]CH14N3O4S+ 1 297.0739 -4.52
  298.0704 C12H14N3O4[34]S+ 1 298.0663 13.65
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  132.0689 300 6
  134.0591 18556 402
  135.0652 2960 64
  136.0743 14276 309
  137.0782 1420 30
  145.0746 364 7
  146.0699 4096 88
  147.0777 2232 48
  148.0854 1604 34
  149.0695 520 11
  150.0539 4084 88
  150.0782 336 7
  151.0299 412 8
  151.0562 344 7
  152.0697 2024 43
  156.0096 3664 79
  158.008 300 6
  160.0854 5296 114
  161.0007 1428 30
  161.0889 400 8
  162.065 4556 98
  172.0853 372 8
  174.0227 1092 23
  176.0265 1212 26
  177.0096 360 7
  188.0802 18992 411
  189.0867 4684 101
  190.0955 7784 168
  191.0782 440 9
  191.0991 1232 26
  193.042 304 6
  194.0373 8824 191
  195.0194 384 8
  195.0404 1012 21
  196.0316 544 11
  198.0205 42744 926
  199.0234 5040 109
  200.0176 1860 40
  201.0628 484 10
  202.0973 1040 22
  203.0769 352 7
  214.0957 1308 28
  215.0954 328 7
  216.031 660 14
  216.0876 860 18
  218.0374 840 18
  230.0912 2900 62
  231.0958 528 11
  232.1087 1720 37
  236.0466 5416 117
  237.0482 396 8
  237.0535 404 8
  238.0444 344 7
  254.0592 1044 22
  278.0582 616 13
  296.0694 46112 999
  297.0725 6196 134
  298.0704 2192 47
//

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