ACCESSION: MSBNK-BAFG-CSL23111010605
RECORD_TITLE: Sulfamethoxazole hydroxylamine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sulfamethoxazole hydroxylamine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₀H₁₁N₃O₄S
CH$EXACT_MASS: 269.047
CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO
CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)
CH$LINK: CAS 114438-33-4
CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.772 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 270.0543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-05fv-8900000000-8f01e70a91e285e0607e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.0235 0.6 171
  64.0318 0.4 114
  78.0455 0.6 171
  80.0134 0.9 256
  90.0331 0.9 256
  91.0418 2.3 656
  92.0508 0.7 199
  99.0546 2.9 827
  108.0439 3.2 913
  109.0503 0.8 228
  124.0387 3.5 999
  145.0059 0.7 199
  172.0055 1.2 342
//