ACCESSION: EA023407
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; 90%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.36
  66.0341 1 C4H4N+ 66.0338 4.76
  67.0417 1 C4H5N+ 67.0417 0.74
  68.0495 1 C4H6N+ 68.0495 0.36
  78.0337 1 C5H4N+ 78.0338 -1.48
  80.0495 1 C5H6N+ 80.0495 0.05
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0447 1 C5H5N2+ 93.0447 0.17
  93.0573 1 C6H7N+ 93.0573 -0.11
  94.0526 1 C5H6N2+ 94.0525 0.32
  95.0604 1 C5H7N2+ 95.0604 0.16
  96.0445 1 C5H6NO+ 96.0444 0.83
  108.0444 1 C6H6NO+ 108.0444 0.28
  110.0601 1 C6H8NO+ 110.06 0.27
  157.0754 1 C10H9N2+ 157.076 -4.1
  167.0604 1 C11H7N2+ 167.0604 0.15
  168.0682 1 C11H8N2+ 168.0682 -0.24
  183.0791 1 C11H9N3+ 183.0791 0.28
  184.087 1 C11H10N3+ 184.0869 0.25
  250.0653 1 C11H12N3O2S+ 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
