ACCESSION: MSBNK-Eawag-EA017911
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4l-8900000000-4a998ad7772889643c1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  68.0495 C4H6N+ 1 68.0495 -0.08
  78.0338 C5H4N+ 1 78.0338 0.19
  80.0493 C5H6N+ 1 80.0495 -1.69
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.065 C6H8N+ 1 94.0651 -1.34
  96.0444 C5H6NO+ 1 96.0444 0.52
  96.0556 C4H6N3+ 1 96.0556 -0.45
  108.0444 C6H6NO+ 1 108.0444 -0.09
  110.0601 C6H8NO+ 1 110.06 0.36
  112.0336 C6H8S+ 1 112.0341 -4.4
  156.0113 C6H6NO2S+ 1 156.0114 -0.61
  158.0018 C4H4N3O2S+ 1 158.0019 -0.53
  185.0823 C10H9N4+ 1 185.0822 0.74
  251.0609 C10H11N4O2S+ 1 251.0597 4.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 30661.9 150
  68.0495 18118.9 88
  78.0338 2497.7 12
  80.0493 2888.6 14
  92.0494 139723.2 686
  93.0573 3563.1 17
  94.065 9071.2 44
  96.0444 3525.1 17
  96.0556 56227.5 276
  108.0444 203424.8 999
  110.0601 7488.9 36
  112.0336 1659.5 8
  156.0113 44200.8 217
  158.0018 10318 50
  185.0823 12219.9 60
  251.0609 5030.4 24
//