ACCESSION: EA023406
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; 75%; R=7500; [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 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.41
  67.0416 1 C4H5N+ 67.0417 -0.31
  68.0494 1 C4H6N+ 68.0495 -0.38
  78.0337 1 C5H4N+ 78.0338 -1.99
  79.0176 1 C5H3O+ 79.0178 -3.43
  80.0494 1 C5H6N+ 80.0495 -0.69
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0447 1 C5H5N2+ 93.0447 -0.37
  93.0572 1 C6H7N+ 93.0573 -0.97
  94.0525 1 C5H6N2+ 94.0525 -0.21
  95.0603 1 C5H7N2+ 95.0604 -0.47
  96.0445 1 C5H6NO+ 96.0444 0.73
  108.0444 1 C6H6NO+ 108.0444 0
  110.06 1 C6H8NO+ 110.06 -0.18
  120.0554 1 C6H6N3+ 120.0556 -2.03
  156.0117 1 C6H6NO2S+ 156.0114 1.82
  157.0068 1 C5H5N2O2S+ 157.0066 0.8
  167.0604 1 C11H7N2+ 167.0604 -0.09
  168.0686 1 C11H8N2+ 168.0682 2.38
  183.0793 1 C11H9N3+ 183.0791 1.26
  184.0868 1 C11H10N3+ 184.0869 -0.45
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0386 185677 341
  67.0416 18039.3 33
  68.0494 44474.5 81
  78.0337 11203.1 20
  79.0176 7291.3 13
  80.0494 19954.8 36
  92.0495 498251.5 917
  93.0447 34528.3 63
  93.0572 43401.6 79
  94.0525 73003.9 134
  95.0603 242410.1 446
  96.0445 15431.9 28
  108.0444 542606.8 999
  110.06 45653.7 84
  120.0554 4248.7 7
  156.0117 28970.1 53
  157.0068 7881.4 14
  167.0604 43130 79
  168.0686 9533.3 17
  183.0793 12277.6 22
  184.0868 188106.4 346
