ACCESSION: MSBNK-Eawag-EA017906
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4l-9500000000-64c8a8332030e3f700a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  68.0494 C4H6N+ 1 68.0495 -0.96
  80.0495 C5H6N+ 1 80.0495 0.55
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0572 C6H7N+ 1 93.0573 -1.4
  94.0652 C6H8N+ 1 94.0651 0.36
  96.0556 C4H6N3+ 1 96.0556 -0.25
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.06 C6H8NO+ 1 110.06 -0.18
  147.0352 C5H9NO2S+ 1 147.0349 2.24
  156.0114 C6H6NO2S+ 1 156.0114 0.22
  158.0022 C4H4N3O2S+ 1 158.0019 2.25
  185.0819 C10H9N4+ 1 185.0822 -1.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 79301.8 365
  68.0494 15822.5 72
  80.0495 10395.8 47
  92.0494 207077.8 955
  93.0572 3805.4 17
  94.0652 5777.5 26
  96.0556 70212.4 323
  108.0443 216577.3 999
  110.06 17592.1 81
  147.0352 3588.2 16
  156.0114 4199.6 19
  158.0022 4961.8 22
  185.0819 5166.1 23
//