ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00671
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$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$SPLASH: splash10-0zfr-2970000000-6fea429d8717a3a0e019
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 332 9
  92.0494 4393 119
  93.0573 3581 97
  94.0649 796 22
  99.0554 3296 89
  107.0604 680 18
  108.0443 4509 122
  146.0709 886 24
  147.0787 3799 103
  148.0867 1350 37
  156.0113 24812 671
  160.0867 1891 51
  188.0817 5397 146
  190.0971 2205 60
  194.0383 1277 35
  236.0487 784 21
  254.0595 36930 999
//