ACCESSION: MSBNK-Eawag-EA017912
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4l-9500000000-7e0d8190b4e7f7ced956
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  67.029 C3H3N2+ 1 67.0291 -0.37
  68.0494 C4H6N+ 1 68.0495 -0.82
  80.0494 C5H6N+ 1 80.0495 -0.94
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0572 C6H7N+ 1 93.0573 -0.65
  94.0648 C6H8N+ 1 94.0651 -3.36
  96.0556 C4H6N3+ 1 96.0556 0.17
  108.0444 C6H6NO+ 1 108.0444 0.28
  110.06 C6H8NO+ 1 110.06 -0.73
  156.0109 C6H6NO2S+ 1 156.0114 -3.05
  185.0824 C10H9N4+ 1 185.0822 1.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0386 55756.5 370
  67.029 2162.3 14
  68.0494 9847.6 65
  80.0494 5986.6 39
  92.0495 139647.4 929
  93.0572 2368 15
  94.0648 2574.5 17
  96.0556 51753.3 344
  108.0444 150150.8 999
  110.06 12535.2 83
  156.0109 4445.4 29
  185.0824 5541.4 36
//