ACCESSION: MSBNK-Athens_Univ-AU101504
RECORD_TITLE: Sulfamethoxypyridazine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 281.0703
MS$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$SPLASH: splash10-00b9-0900000000-f9f655290669578f70fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0701 C6H8N3+ 4 122.0713 -9.37
  124.0495 C5H6N3O+ 3 124.0505 -8.04
  124.0864 C6H10N3+ 3 124.0869 -3.96
  125.0903 C3H13N2O3+ 3 125.0921 -14.01
  126.066 C5H8N3O+ 3 126.0662 -1.45
  156.0111 C6H6NO2S+ 4 156.0114 -2.05
  172.0749 C9H8N4+ 4 172.0743 3.19
  204.0441 C6H10N3O3S+ 4 204.0437 1.93
  213.113 C7H13N6O2+ 1 213.1095 16.81
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  122.0701 336 63
  124.0495 316 59
  124.0864 3640 687
  125.0903 376 71
  126.066 5288 999
  156.0111 1432 270
  172.0749 612 115
  204.0441 544 102
  213.113 720 136
//