ACCESSION: MSBNK-Eawag-EA017905
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0a4l-8900000000-63cd0dba3c4894d64ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  68.0494 C4H6N+ 1 68.0495 -0.67
  78.034 C5H4N+ 1 78.0338 2.75
  80.0493 C5H6N+ 1 80.0495 -2.07
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0575 C6H7N+ 1 93.0573 1.93
  94.0648 C6H8N+ 1 94.0651 -3.25
  96.0447 C5H6NO+ 1 96.0444 3.64
  96.0556 C4H6N3+ 1 96.0556 -0.56
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.0601 C6H8NO+ 1 110.06 0.09
  156.0112 C6H6NO2S+ 1 156.0114 -1
  158.0018 C4H4N3O2S+ 1 158.0019 -0.53
  185.0822 C10H9N4+ 1 185.0822 0.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 43671.8 164
  68.0494 27745.5 104
  78.034 4387.7 16
  80.0493 4755.4 17
  92.0494 178697.2 673
  93.0575 4047.2 15
  94.0648 10131.8 38
  96.0447 6170.4 23
  96.0556 83524.3 315
  108.0443 264870.4 999
  110.0601 12975.3 48
  156.0112 63269.4 238
  158.0018 12484.8 47
  185.0822 14471.5 54
//