ACCESSION: EA023411
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C11H11N3O2S1
CH$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$LINK: CHEMSPIDER 5145
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.1
  66.0336 1 C4H4N+ 66.0338 -2.66
  67.0416 1 C4H5N+ 67.0417 -0.16
  68.0494 1 C4H6N+ 68.0495 -0.38
  69.0334 1 C4H5O+ 69.0335 -1.76
  78.0338 1 C5H4N+ 78.0338 -0.58
  79.0179 1 C5H3O+ 79.0178 0.24
  80.0495 1 C5H6N+ 80.0495 0.55
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0447 1 C5H5N2+ 93.0447 -0.05
  93.0573 1 C6H7N+ 93.0573 -0.33
  94.0525 1 C5H6N2+ 94.0525 0
  95.0604 1 C5H7N2+ 95.0604 0.06
  96.0443 1 C5H6NO+ 96.0444 -0.94
  108.0444 1 C6H6NO+ 108.0444 0.18
  110.06 1 C6H8NO+ 110.06 -0.64
  120.0555 1 C6H6N3+ 120.0556 -1.03
  156.0113 1 C6H6NO2S+ 156.0114 -0.42
  157.0066 1 C5H5N2O2S+ 157.0066 -0.29
  167.0606 1 C11H7N2+ 167.0604 1.17
  169.076 1 C11H9N2+ 169.076 -0.21
  184.0868 1 C11H10N3+ 184.0869 -0.45
  186.1027 1 C11H12N3+ 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
