ACCESSION: MSBNK-Athens_Univ-AU101801
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 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 1018

CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃O₃S
CH$EXACT_MASS: 253.0521
CH$SMILES: Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS 129378-89-8
CH$LINK: KEGG C07315
CH$LINK: PUBCHEM CID:5329
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
CH$LINK: COMPTOX DTXSID8026064

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$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 4.7 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$FOCUSED_ION: BASE_PEAK 254.0607
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
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$SPLASH: splash10-0a4i-3910000000-a82697559a690c6121ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.44
  54.0335 C3H4N+ 1 54.0338 -6.4
  55.0173 C3H3O+ 2 55.0178 -9.47
  59.0491 C3H7O+ 2 59.0491 -0.87
  60.0554 CH6N3+ 2 60.0556 -3.39
  65.0382 C5H5+ 1 65.0386 -6.56
  66.0421 H6N2O2+ 1 66.0424 -4.22
  67.0413 C4H5N+ 1 67.0417 -5.53
  68.049 C4H6N+ 1 68.0495 -7.43
  69.0331 C4H5O+ 2 69.0335 -5.67
  72.0439 C3H6NO+ 1 72.0444 -6.11
  78.0338 C5H4N+ 2 78.0338 -0.71
  79.0173 C5H3O+ 3 79.0178 -6.22
  80.0498 C5H6N+ 2 80.0495 4.55
  92.0496 C6H6N+ 3 92.0495 1.57
  93.0575 C6H7N+ 3 93.0573 1.71
  94.0648 C6H8N+ 3 94.0651 -3.04
  96.0448 C5H6NO+ 2 96.0444 4.37
  99.0562 C4H7N2O+ 2 99.0553 8.99
  100.0585 C2H6N5+ 1 100.0618 -32.6
  107.0613 C6H7N2+ 3 107.0604 8.64
  108.046 C6H6NO+ 2 108.0444 15.36
  109.0488 CH7N3O3+ 2 109.0482 5.2
  110.0605 C6H8NO+ 2 110.06 4.27
  111.0648 CH9N3O3+ 2 111.0638 8.98
  119.0609 C7H7N2+ 3 119.0604 4.33
  120.0562 H12N2O3S+ 6 120.0563 -0.62
  131.0597 C8H7N2+ 3 131.0604 -4.84
  132.0682 C8H8N2+ 3 132.0682 -0.38
  133.0628 C7H7N3+ 4 133.0634 -4.57
  146.071 C8H8N3+ 4 146.0713 -2.15
  147.0791 C8H9N3+ 3 147.0791 0.14
  148.0864 C8H10N3+ 3 148.0869 -3.67
  156.0119 C6H6NO2S+ 2 156.0114 3.1
  157.0146 C9H3NO2+ 3 157.0158 -7.96
  158.0078 C9H4NS+ 4 158.0059 11.92
  160.0873 C9H10N3+ 2 160.0869 2.1
  161.0015 C4H5N2O3S+ 4 161.0015 -0.31
  161.0911 C9H11N3+ 1 161.0947 -22.4
  172.087 C10H10N3+ 2 172.0869 0.15
  173.0594 C9H7N3O+ 2 173.0584 5.76
  174.0211 C6H8NO3S+ 3 174.0219 -4.89
  176.0288 C10H8OS+ 4 176.029 -1.18
  188.0822 C10H10N3O+ 1 188.0818 1.87
  189.0855 C10H11N3O+ 1 189.0897 -22.18
  190.0981 C10H12N3O+ 1 190.0975 2.95
  194.0379 C8H8N3OS+ 2 194.0383 -1.8
  254.0603 C10H12N3O3S+ 1 254.0594 3.59
  255.0624 C9H11N4O3S+ 1 255.0546 30.39
  256.0566 C10H12N2O4S+ 3 256.0512 20.82
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0385 728 7
  54.0335 684 6
  55.0173 1116 10
  59.0491 560 5
  60.0554 848 8
  65.0382 8132 79
  66.0421 540 5
  67.0413 616 5
  68.049 18688 181
  69.0331 1060 10
  72.0439 1236 12
  78.0338 1964 19
  79.0173 2468 23
  80.0498 1580 15
  92.0496 19548 190
  93.0575 21176 205
  94.0648 2412 23
  96.0448 1420 13
  99.0562 16376 159
  100.0585 880 8
  107.0613 1312 12
  108.046 31732 308
  109.0488 3024 29
  110.0605 8652 84
  111.0648 1112 10
  119.0609 768 7
  120.0562 3812 37
  131.0597 908 8
  132.0682 1020 9
  133.0628 812 7
  146.071 6868 66
  147.0791 19788 192
  148.0864 5428 52
  156.0119 102740 999
  157.0146 9336 90
  158.0078 5096 49
  160.0873 21440 208
  161.0015 2108 20
  161.0911 2576 25
  172.087 568 5
  173.0594 768 7
  174.0211 1156 11
  176.0288 1384 13
  188.0822 13976 135
  189.0855 1300 12
  190.0981 3432 33
  194.0379 3232 31
  254.0603 26712 259
  255.0624 2648 25
  256.0566 1012 9
//