ACCESSION: MSBNK-Athens_Univ-AU102501
RECORD_TITLE: Sulfameter; LC-ESI-QTOF; MS2; CE: 20.9-31.4 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1025

CH$NAME: Sulfameter
CH$NAME: 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₄O₃S
CH$EXACT_MASS: 280.0630
CH$SMILES: COc1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
CH$LINK: CAS 651-06-9
CH$LINK: PUBCHEM CID:5326
CH$LINK: INCHIKEY GPTONYMQFTZPKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5135
CH$LINK: COMPTOX DTXSID5023613

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.9-31.4 eV
AC$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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 281.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 281.0703
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 1.8.1

PK$SPLASH: splash10-0a4i-2960000000-d6c60ed2edc574dfcb49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.38
  54.0334 C3H4N+ 1 54.0338 -8.43
  55.0173 C3H3O+ 2 55.0178 -10.2
  65.0381 C5H5+ 1 65.0386 -6.87
  66.0421 H6N2O2+ 1 66.0424 -4.68
  68.049 C4H6N+ 1 68.0495 -7.28
  69.0326 C2H3N3+ 2 69.0321 5.82
  69.044 C3H5N2+ 1 69.0447 -10.78
  78.0338 C5H4N+ 2 78.0338 -0.33
  79.0178 C5H3O+ 3 79.0178 -0.65
  80.0498 C5H6N+ 2 80.0495 3.68
  82.0399 C3H4N3+ 3 82.04 -1.26
  92.0499 C6H6N+ 3 92.0495 4.39
  93.0575 C6H7N+ 3 93.0573 1.82
  94.0654 C6H8N+ 2 94.0651 3.45
  95.0688 CH9N3O2+ 1 95.0689 -1.45
  96.0449 C5H6NO+ 4 96.0444 5.62
  108.0465 CH8N4S+ 4 108.0464 1.03
  109.0492 CH7N3O3+ 3 109.0482 9.51
  110.0349 C4H4N3O+ 3 110.0349 -0.26
  110.0615 CH10N4S+ 4 110.0621 -4.71
  111.0645 CH9N3O3+ 3 111.0638 5.74
  120.0567 C8H8O+ 6 120.057 -2.13
  124.0504 C5H6N3O+ 4 124.0505 -1.28
  125.0585 C5H7N3O+ 4 125.0584 1.09
  126.0664 C5H8N3O+ 3 126.0662 1.6
  127.0695 C3H13NO2S+ 3 127.0662 26.51
  149.0229 C8H5O3+ 5 149.0233 -2.69
  156.0116 C6H6NO2S+ 4 156.0114 1.5
  157.015 C7HN4O+ 5 157.0145 3.14
  157.0645 C11H9O+ 6 157.0648 -1.85
  158.0073 C9H4NS+ 4 158.0059 8.82
  172.0745 C9H8N4+ 4 172.0743 0.59
  174.0218 C6H8NO3S+ 5 174.0219 -0.58
  185.0589 C10H7N3O+ 3 185.0584 3.12
  188.0128 C5H6N3O3S+ 5 188.0124 1.76
  200.07 C10H8N4O+ 2 200.0693 3.49
  201.0738 C10H9N4O+ 4 201.0771 -16.25
  206.0239 C11H2N4O+ 3 206.0223 7.9
  207.0257 C9H7N2O2S+ 3 207.0223 16.74
  208.0233 C10H8O3S+ 3 208.0189 21.17
  215.0936 C11H11N4O+ 1 215.0927 3.96
  216.0971 C11H12N4O+ 1 216.1006 -15.79
  217.1087 C11H13N4O+ 1 217.1084 1.49
  218.1111 C10H12N5O+ 1 218.1036 34.31
  281.0719 C11H13N4O3S+ 1 281.0703 5.59
  282.074 C10H12N5O3S+ 1 282.0655 29.97
  283.0684 C10H13N5O3S+ 3 283.0734 -17.46
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0386 856 7
  54.0334 976 8
  55.0173 1184 10
  65.0381 8424 75
  66.0421 564 5
  68.049 15708 140
  69.0326 1256 11
  69.044 564 5
  78.0338 1364 12
  79.0178 2160 19
  80.0498 908 8
  82.0399 692 6
  92.0499 29052 260
  93.0575 10744 96
  94.0654 8152 73
  95.0688 684 6
  96.0449 1576 14
  108.0465 34744 311
  109.0492 2576 23
  110.0349 984 8
  110.0615 9392 84
  111.0645 728 6
  120.0567 3020 27
  124.0504 3780 33
  125.0585 7556 67
  126.0664 69756 625
  127.0695 3964 35
  149.0229 808 7
  156.0116 111388 999
  157.015 8868 79
  157.0645 1096 9
  158.0073 5588 50
  172.0745 5312 47
  174.0218 2688 24
  185.0589 1668 14
  188.0128 6052 54
  200.07 4896 43
  201.0738 796 7
  206.0239 31952 286
  207.0257 1192 10
  208.0233 956 8
  215.0936 65968 591
  216.0971 7776 69
  217.1087 5384 48
  218.1111 600 5
  281.0719 71396 640
  282.074 10244 91
  283.0684 2272 20
//