ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00672
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Sulfamethoxazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁N₃O₃S
CH$EXACT_MASS: 253.05211
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$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
CH$LINK: COMPTOX DTXSID8026064
CH$LINK: PUBCHEM CID:5329

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 254.05939
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0a4l-6900000000-b134f68352446228a2de
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0387 1786 68
  80.0494 741 28
  92.0494 26175 999
  93.0573 6612 252
  94.0649 697 27
  99.0552 6673 255
  107.0602 1021 39
  108.0444 23935 914
  146.0710 1167 45
  147.0789 3424 131
  148.0867 734 28
  156.0112 20860 796
  160.0866 5004 191
  161.0010 392 15
  188.0815 1092 42
  254.0598 830 32
//