ACCESSION: MSBNK-Eawag-EA023409
RECORD_TITLE: Sulfapyridine; 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 234

CH$NAME: Sulfapyridine
CH$NAME: 2-Sulfapyridine
CH$NAME: 4-amino-N-(2-pyridinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₂S
CH$EXACT_MASS: 249.0572
CH$SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
CH$LINK: CAS 144-83-2
CH$LINK: KEGG D02434
CH$LINK: PUBCHEM CID:5336
CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5145
CH$LINK: COMPTOX DTXSID3026067

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 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
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$SPLASH: splash10-0udi-1690000000-ec5ad1677ec436c15076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.21
  68.0494 C4H6N+ 1 68.0495 -0.52
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0449 C5H5N2+ 1 93.0447 2.21
  93.0574 C6H7N+ 1 93.0573 0.75
  94.0524 C5H6N2+ 1 94.0525 -1.38
  95.0604 C5H7N2+ 1 95.0604 -0.05
  108.0444 C6H6NO+ 1 108.0444 -0.09
  156.0114 C6H6NO2S+ 1 156.0114 0.22
  157.0066 C5H5N2O2S+ 1 157.0066 -0.29
  184.0869 C11H10N3+ 1 184.0869 -0.13
  186.1025 C11H12N3+ 1 186.1026 -0.56
  232.0547 C11H10N3OS+ 1 232.0539 3.36
  250.0646 C11H12N3O2S+ 1 250.0645 0.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 4461 3
  68.0494 3590.6 2
  92.0495 80286.8 63
  93.0449 2951.1 2
  93.0574 5146.4 4
  94.0524 5502.2 4
  95.0604 99622.3 79
  108.0444 146864.3 116
  156.0114 419963 333
  157.0066 49479.1 39
  184.0869 245107.1 194
  186.1025 4017.6 3
  232.0547 4491.2 3
  250.0646 1256744.2 999
//