ACCESSION: MSBNK-Athens_Univ-AU101501
RECORD_TITLE: Sulfamethoxypyridazine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.3 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$FOCUSED_ION: BASE_PEAK 281.0702
MS$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$SPLASH: splash10-001i-0090000000-eef21c4c7e87b8d3f6d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0657 C5H8N3O+ 3 126.0662 -3.89
  156.0104 C4H4N4OS+ 4 156.01 2.08
  204.0433 C6H10N3O3S+ 5 204.0437 -2.11
  215.0921 C11H11N4O+ 1 215.0927 -3.16
  279.0906 C11H13N5O4+ 2 279.0962 -20.23
  281.0702 C11H13N4O3S+ 1 281.0703 -0.4
  282.0735 C10[13]CH13N4O3S+ 1 282.0742 -2.5
  283.0673 C11H13N4O3[34]S+ 1 283.0666 2.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0657 696 8
  156.0104 4428 56
  204.0433 1600 20
  215.0921 436 5
  279.0906 26280 332
  281.0702 78952 999
  282.0735 6592 83
  283.0673 1804 22
//