ACCESSION: MSBNK-Eawag-EA023411
RECORD_TITLE: Sulfapyridine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 2.9 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$SPLASH: splash10-0a4i-7900000000-4959721f5e57ee1708c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0336 C4H4N+ 1 66.0338 -2.66
  67.0416 C4H5N+ 1 67.0417 -0.16
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0334 C4H5O+ 1 69.0335 -1.76
  78.0338 C5H4N+ 1 78.0338 -0.58
  79.0179 C5H3O+ 1 79.0178 0.24
  80.0495 C5H6N+ 1 80.0495 0.55
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0447 C5H5N2+ 1 93.0447 -0.05
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.0525 C5H6N2+ 1 94.0525 0
  95.0604 C5H7N2+ 1 95.0604 0.06
  96.0443 C5H6NO+ 1 96.0444 -0.94
  108.0444 C6H6NO+ 1 108.0444 0.18
  110.06 C6H8NO+ 1 110.06 -0.64
  120.0555 C6H6N3+ 1 120.0556 -1.03
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  157.0066 C5H5N2O2S+ 1 157.0066 -0.29
  167.0606 C11H7N2+ 1 167.0604 1.17
  169.076 C11H9N2+ 1 169.076 -0.21
  184.0868 C11H10N3+ 1 184.0869 -0.45
  186.1027 C11H12N3+ 1 186.1026 0.46
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 58152.4 130
  66.0336 2124.4 4
  67.0416 4887.2 10
  68.0494 39149.2 87
  69.0334 3813.2 8
  78.0338 6104.7 13
  79.0179 5748.1 12
  80.0495 4315.7 9
  92.0495 275626.2 617
  93.0447 14267.9 31
  93.0573 24270.9 54
  94.0525 43295 96
  95.0604 187176.7 419
  96.0443 8160.6 18
  108.0444 446090 999
  110.06 15382.6 34
  120.0555 5090.2 11
  156.0113 133863.9 299
  157.0066 18289 40
  167.0606 2707.2 6
  169.076 3226.1 7
  184.0868 194894.3 436
  186.1027 3323.3 7
//