ACCESSION: MSBNK-Eawag-EA023407
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05mo-9400000000-6eeb6714b222ec20731e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.36
  66.0341 C4H4N+ 1 66.0338 4.76
  67.0417 C4H5N+ 1 67.0417 0.74
  68.0495 C4H6N+ 1 68.0495 0.36
  78.0337 C5H4N+ 1 78.0338 -1.48
  80.0495 C5H6N+ 1 80.0495 0.05
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0447 C5H5N2+ 1 93.0447 0.17
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0526 C5H6N2+ 1 94.0525 0.32
  95.0604 C5H7N2+ 1 95.0604 0.16
  96.0445 C5H6NO+ 1 96.0444 0.83
  108.0444 C6H6NO+ 1 108.0444 0.28
  110.0601 C6H8NO+ 1 110.06 0.27
  157.0754 C10H9N2+ 1 157.076 -4.1
  167.0604 C11H7N2+ 1 167.0604 0.15
  168.0682 C11H8N2+ 1 168.0682 -0.24
  183.0791 C11H9N3+ 1 183.0791 0.28
  184.087 C11H10N3+ 1 184.0869 0.25
  250.0653 C11H12N3O2S+ 1 250.0645 3.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 269071.9 634
  66.0341 3348.5 7
  67.0417 38305.7 90
  68.0495 19589.5 46
  78.0337 11023.1 25
  80.0495 57661.8 136
  92.0495 423545.4 999
  93.0447 22290 52
  93.0573 44857.9 105
  94.0526 54873.6 129
  95.0604 191125.7 450
  96.0445 17558.6 41
  108.0444 378201.5 892
  110.0601 39531.1 93
  157.0754 5533.8 13
  167.0604 53576.8 126
  168.0682 18786.6 44
  183.0791 21352.1 50
  184.087 63301.3 149
  250.0653 3778 8
//