ACCESSION: MSBNK-Eawag-EA017909
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 179

CH$NAME: Sulfadiazine
CH$NAME: 4-amino-N-(2-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀N₄O₂S
CH$EXACT_MASS: 250.0524
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
CH$LINK: CAS 68-35-9
CH$LINK: CHEBI 9328
CH$LINK: KEGG C07658
CH$LINK: PUBCHEM CID:5215
CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5026
CH$LINK: COMPTOX DTXSID7044130

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0pb9-2960000000-ff127258fb7c09ae3665
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.18
  68.0495 C4H6N+ 1 68.0495 -0.23
  92.0494 C6H6N+ 1 92.0495 -0.28
  94.0651 C6H8N+ 1 94.0651 -0.06
  96.0556 C4H6N3+ 1 96.0556 0.07
  108.0444 C6H6NO+ 1 108.0444 -0.09
  156.0114 C6H6NO2S+ 1 156.0114 -0.1
  158.0018 C4H4N3O2S+ 1 158.0019 -0.4
  176.0118 C10N4+ 1 176.0117 0.36
  185.0821 C10H9N4+ 1 185.0822 -0.66
  251.0596 C10H11N4O2S+ 1 251.0597 -0.49
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 2525.2 8
  68.0495 2023.8 6
  92.0494 53563.4 180
  94.0651 29994.4 101
  96.0556 38967.6 131
  108.0444 95647.9 322
  156.0114 254313.9 857
  158.0018 27433.1 92
  176.0118 2655.7 8
  185.0821 10346.3 34
  251.0596 296367.7 999
//