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MassBank Record: MSBNK-Athens_Univ-AU201402

N4-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-AU201402
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2014

CH$NAME: N4-Acetyl-Sulfamethoxazole
CH$NAME: N4-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 5.1 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0002-0940000000-7aeaac18bb12eed8efc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0591 C8H8NO+ 1 134.06 -7.2
  135.064 C3H9N3O3+ 2 135.0638 0.97
  136.0747 C8H10NO+ 1 136.0757 -7.4
  137.077 C3H11N3O3+ 2 137.0795 -18.48
  146.07 C8H8N3+ 4 146.0713 -9.02
  147.0778 C8H9N3+ 3 147.0791 -8.78
  148.0857 C8H10N3+ 3 148.0869 -8.52
  150.0535 C8H8NO2+ 1 150.055 -9.6
  152.0695 C8H10NO2+ 2 152.0706 -7.3
  156.0104 C6H6NO2S+ 3 156.0114 -6.22
  160.0856 C9H10N3+ 3 160.0869 -8.15
  160.9983 C7HN2O3+ 2 160.9982 0.97
  162.0652 C8H8N3O+ 4 162.0662 -6.26
  174.0195 C9H4NO3+ 3 174.0186 5.3
  188.0807 C10H10N3O+ 3 188.0818 -5.84
  190.0959 C7H14N2O4+ 3 190.0948 5.74
  191.1001 C5H13N5O3+ 1 191.1013 -6.19
  194.037 C8H8N3OS+ 4 194.0383 -6.58
  195.0401 C8H7N2O4+ 3 195.04 0.17
  198.0209 C8H8NO3S+ 3 198.0219 -5.19
  199.0241 C7[13]CH8NO3S+ 1 199.0258 -8.71
  200.0165 C11H6NOS+ 2 200.0165 0.1
  202.0976 C11H12N3O+ 2 202.0975 0.52
  214.0956 C9H14N2O4+ 2 214.0948 3.72
  218.0365 C7H10N2O4S+ 4 218.0356 4.05
  230.0932 C12H12N3O2+ 1 230.0924 3.45
  232.1067 C12H14N3O2+ 1 232.1081 -5.88
  236.0472 C10H10N3O2S+ 2 236.0488 -6.97
  237.0515 C10H9N2O5+ 4 237.0506 3.63
  254.0593 C10H12N3O3S+ 2 254.0594 -0.45
  278.0611 C12H12N3O3S+ 1 278.0594 6.28
  296.0696 C12H14N3O4S+ 1 296.07 -1.31
  297.0714 C11[13]CH14N3O4S+ 1 297.0727 -4.38
  298.066 C12H14N3O4[34]S+ 1 298.0685 -8.39
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  134.0591 9784 470
  135.064 1204 57
  136.0747 6108 293
  137.077 664 31
  146.07 1844 88
  147.0778 1208 58
  148.0857 648 31
  150.0535 1692 81
  152.0695 552 26
  156.0104 1496 71
  160.0856 3000 144
  160.9983 764 36
  162.0652 2120 101
  174.0195 692 33
  188.0807 9200 442
  190.0959 3472 166
  191.1001 556 26
  194.037 4284 205
  195.0401 372 17
  198.0209 20776 999
  199.0241 2104 101
  200.0165 1388 66
  202.0976 592 28
  214.0956 720 34
  218.0365 336 16
  230.0932 972 46
  232.1067 672 32
  236.0472 2484 119
  237.0515 500 24
  254.0593 468 22
  278.0611 320 15
  296.0696 20556 988
  297.0714 2900 139
  298.066 828 39
//

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