ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00673
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$SPLASH: splash10-00kf-9200000000-f766fcb18caedb6dc7b8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0223 554 19
  44.0491 1823 61
  53.0384 351 12
  65.0387 24709 827
  66.0336 311 10
  66.0459 384 13
  72.0444 605 20
  80.0495 7093 237
  92.0495 29842 999
  93.0574 6146 206
  94.0647 165 6
  99.0553 1849 62
  107.0602 823 28
  108.0443 17186 575
  131.0602 193 6
  146.0712 942 32
  147.0783 399 13
  160.0876 254 9
//