ACCESSION: MSBNK-Eawag-EA023404
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 45%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 2.9 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$SPLASH: splash10-0a4i-3900000000-b89b3d587bf8893e343a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  68.0494 C4H6N+ 1 68.0495 -0.67
  78.0338 C5H4N+ 1 78.0338 -0.46
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0448 C5H5N2+ 1 93.0447 0.38
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0525 C5H6N2+ 1 94.0525 -0.95
  94.0652 C6H8N+ 1 94.0651 1.11
  95.0603 C5H7N2+ 1 95.0604 -0.26
  96.0444 C5H6NO+ 1 96.0444 -0.31
  108.0444 C6H6NO+ 1 108.0444 0
  110.0597 C6H8NO+ 1 110.06 -3.36
  120.0562 C6H6N3+ 1 120.0556 4.72
  156.0114 C6H6NO2S+ 1 156.0114 -0.1
  157.0065 C5H5N2O2S+ 1 157.0066 -0.79
  184.0868 C11H10N3+ 1 184.0869 -0.51
  186.1019 C11H12N3+ 1 186.1026 -3.51
  250.0648 C11H12N3O2S+ 1 250.0645 1.42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0385 41737.5 51
  68.0494 37187.1 46
  78.0338 5553 6
  92.0495 307702.7 381
  93.0448 16882 20
  93.0573 38994.2 48
  94.0525 37584.2 46
  94.0652 4816.3 5
  95.0603 320129.2 396
  96.0444 8601.4 10
  108.0444 622194.1 770
  110.0597 5341.8 6
  120.0562 6209.8 7
  156.0114 806579.2 999
  157.0065 92741 114
  184.0868 499305.7 618
  186.1019 12151.5 15
  250.0648 213321.4 264
//