ACCESSION: MSBNK-Athens_Univ-AU101502
RECORD_TITLE: Sulfamethoxypyridazine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1015

CH$NAME: Sulfamethoxypyridazine
CH$NAME: 4-amino-n-(6-methoxypyridazin-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₄O₃S
CH$EXACT_MASS: 280.0630112
CH$SMILES: COc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
CH$LINK: CAS 80-35-3
CH$LINK: CHEBI 102516
CH$LINK: PUBCHEM CID:5330
CH$LINK: INCHIKEY VLYWMPOKSSWJAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5139
CH$LINK: COMPTOX DTXSID5023611

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 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$FOCUSED_ION: BASE_PEAK 281.0699
MS$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 2.0.2

PK$SPLASH: splash10-0a4i-0950000000-3e423833b7efb52fb59a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0863 C6H10N3+ 3 124.0869 -5.06
  125.0904 C3H13N2O3+ 3 125.0921 -13.41
  126.0654 C5H8N3O+ 3 126.0662 -6.13
  127.0682 C6[13]CH10O2+ 1 127.0714 -25.08
  156.0107 C4H4N4OS+ 4 156.01 4.22
  157.0136 C3[13]CH4N4OS+ 1 157.0139 -2.01
  158.0072 C6H6NO2[34]S+ 1 158.0077 -3.48
  186.0328 C6H8N3O2S+ 5 186.0332 -2.09
  187.0367 C9H5N3O2+ 6 187.0376 -5
  188.012 C11N4+ 5 188.0117 1.37
  204.0433 C6H10N3O3S+ 5 204.0437 -2.11
  205.0477 C5[13]CH10N3O3S+ 1 205.0476 0.52
  206.0214 C11H2N4O+ 4 206.0223 -4.47
  206.0416 C8H6N4O3+ 4 206.0434 -9.14
  213.1123 C7H13N6O2+ 1 213.1095 13.18
  215.0934 C11H11N4O+ 1 215.0927 3.17
  216.0968 C11H12N4O+ 1 216.1006 -17.37
  279.0909 C11H13N5O4+ 2 279.0962 -18.88
  281.0704 C11H13N4O3S+ 1 281.0703 0.38
  282.0729 C10[13]CH13N4O3S+ 1 282.0742 -4.73
  283.0653 C11H13N3O4S+ 3 283.0621 11.37
  283.074 C10H13N5O3S+ 1 283.0734 2.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  124.0863 6092 102
  125.0904 352 5
  126.0654 12752 213
  127.0682 636 10
  156.0107 59628 999
  157.0136 2840 47
  158.0072 1416 23
  186.0328 3512 58
  187.0367 436 7
  188.012 2104 35
  204.0433 16740 280
  205.0477 1292 21
  206.0214 448 7
  206.0416 620 10
  213.1123 2144 35
  215.0934 2792 46
  216.0968 408 6
  279.0909 10292 172
  281.0704 14020 234
  282.0729 1448 24
  283.0653 424 7
  283.074 524 8
//