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MassBank Record: MSBNK-Athens_Univ-AU201104

N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU201104
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 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 2011

CH$NAME: N4-Acetylsulfadimethoxine
CH$NAME: N(4)-Acetylsulfadimethoxine
CH$NAME: N-[4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O5S
CH$EXACT_MASS: 352.0841406
CH$SMILES: COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=N1
CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
CH$LINK: CAS 24341-30-8
CH$LINK: CHEBI 83456
CH$LINK: PUBCHEM CID:168167
CH$LINK: INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 147099
CH$LINK: COMPTOX DTXSID90891444

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 6.0 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$FOCUSED_ION: BASE_PEAK 242.2838
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914
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$SPLASH: splash10-0a59-0910000000-4f9f8bb4a92e8bb448af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0478 C2H8N2O4+ 1 124.0479 -0.09
  125.0577 C5H7N3O+ 3 125.0584 -5.49
  126.0651 C5H8N3O+ 3 126.0662 -8.54
  127.0491 C5H7N2O2+ 2 127.0502 -8.49
  127.0652 CH11N4OS+ 4 127.0648 2.74
  134.0591 H12N3O3S+ 5 134.0594 -1.91
  139.0375 C5H5N3O2+ 3 139.0376 -1.13
  140.0162 C6H6NOS+ 4 140.0165 -1.53
  140.0439 C2H8N2O5+ 2 140.0428 8.16
  141.0527 C5H7N3O2+ 3 141.0533 -4.07
  148.0744 C7H8N4+ 6 148.0743 0.45
  150.0546 H12N3O4S+ 6 150.0543 1.85
  155.0671 C3H11N2O5+ 3 155.0662 5.57
  156.0103 C4H4N4OS+ 5 156.01 1.41
  156.0755 C6H10N3O2+ 4 156.0768 -7.87
  157.0466 C5H7N3O3+ 2 157.0482 -10.35
  157.0791 C7H13N2S+ 4 157.0794 -1.74
  159.0538 CH11N4O3S+ 5 159.0546 -5.09
  162.0655 C8H8N3O+ 4 162.0662 -4.18
  164.0698 CH14N3O4S+ 7 164.07 -0.79
  173.0577 C9H7N3O+ 4 173.0584 -3.95
  174.0605 C7H12NO2S+ 2 174.0583 12.44
  198.0204 C6H6N4O2S+ 6 198.0206 -1.23
  215.068 C11H9N3O2+ 6 215.0689 -4.16
  216.0731 C8H12N2O5+ 4 216.0741 -4.58
  218.0214 C11H6O5+ 7 218.021 2
  230.0784 C8H12N3O5+ 6 230.0771 5.62
  231.084 C14H15OS+ 6 231.0838 0.81
  245.1029 C12H13N4O2+ 5 245.1033 -1.76
  269.0992 C11H15N3O5+ 3 269.1006 -5.28
  272.0878 C14H14N3OS+ 3 272.0852 9.48
  287.1143 C14H15N4O3+ 1 287.1139 1.66
  353.0916 C14H17N4O5S+ 1 353.0914 0.6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  124.0478 380 27
  125.0577 2828 206
  126.0651 2332 170
  127.0491 1276 93
  127.0652 324 23
  134.0591 13700 999
  139.0375 556 40
  140.0162 324 23
  140.0439 1496 109
  141.0527 1340 97
  148.0744 488 35
  150.0546 752 54
  155.0671 7056 514
  156.0103 1500 109
  156.0755 8640 630
  157.0466 420 30
  157.0791 784 57
  159.0538 500 36
  162.0655 740 53
  164.0698 960 70
  173.0577 3204 233
  174.0605 556 40
  198.0204 1664 121
  215.068 2208 161
  216.0731 360 26
  218.0214 932 67
  230.0784 1444 105
  231.084 316 23
  245.1029 916 66
  269.0992 312 22
  272.0878 424 30
  287.1143 968 70
  353.0916 328 23
//

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