ACCESSION: MSBNK-Eawag-EA023405
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4l-7900000000-e9c1ce1a2bfb8587016b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  67.0419 C4H5N+ 1 67.0417 3.87
  68.0495 C4H6N+ 1 68.0495 0.06
  69.0336 C4H5O+ 1 69.0335 2.16
  78.0337 C5H4N+ 1 78.0338 -1.22
  79.018 C5H3O+ 1 79.0178 1.63
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0449 C5H5N2+ 1 93.0447 1.46
  93.0572 C6H7N+ 1 93.0573 -0.76
  94.0526 C5H6N2+ 1 94.0525 0.32
  95.0604 C5H7N2+ 1 95.0604 0.58
  96.0444 C5H6NO+ 1 96.0444 0.1
  108.0445 C6H6NO+ 1 108.0444 0.65
  110.06 C6H8NO+ 1 110.06 -0.09
  120.0555 C6H6N3+ 1 120.0556 -0.61
  156.0114 C6H6NO2S+ 1 156.0114 0.28
  157.0067 C5H5N2O2S+ 1 157.0066 0.67
  167.0605 C11H7N2+ 1 167.0604 0.75
  169.0755 C11H9N2+ 1 169.076 -2.99
  184.0869 C11H10N3+ 1 184.0869 0.03
  186.1019 C11H12N3+ 1 186.1026 -3.46
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0386 99352.1 146
  67.0419 5853.1 8
  68.0495 71988.7 106
  69.0336 3325.6 4
  78.0337 9407.7 13
  79.018 9881.3 14
  92.0495 420965.3 622
  93.0449 29717.9 43
  93.0572 39459.9 58
  94.0526 69295.2 102
  95.0604 307351.2 454
  96.0444 16124.3 23
  108.0445 675352.5 999
  110.06 31270.1 46
  120.0555 3557.2 5
  156.0114 230045.7 340
  157.0067 33486.5 49
  167.0605 8822 13
  169.0755 4518.6 6
  184.0869 320793.6 474
  186.1019 6061.1 8
//