ACCESSION: EA023412
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; 75%; 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 75 % (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
  67.0417 1 C4H5N+ 67.0417 -0.01
  68.0495 1 C4H6N+ 68.0495 -0.23
  78.0338 1 C5H4N+ 78.0338 -0.58
  79.0178 1 C5H3O+ 79.0178 -1.03
  80.0495 1 C5H6N+ 80.0495 -0.2
  92.0495 1 C6H6N+ 92.0495 0.26
  93.0447 1 C5H5N2+ 93.0447 -0.26
  93.0573 1 C6H7N+ 93.0573 -0.33
  94.0525 1 C5H6N2+ 94.0525 -0.21
  95.0604 1 C5H7N2+ 95.0604 0.06
  96.0444 1 C5H6NO+ 96.0444 0
  108.0444 1 C6H6NO+ 108.0444 0.18
  110.06 1 C6H8NO+ 110.06 -0.18
  120.0554 1 C6H6N3+ 120.0556 -1.61
  156.0113 1 C6H6NO2S+ 156.0114 -0.23
  157.0071 1 C5H5N2O2S+ 157.0066 3.28
  157.0761 1 C10H9N2+ 157.076 0.29
  167.0602 1 C11H7N2+ 167.0604 -0.75
  168.0679 1 C11H8N2+ 168.0682 -2.02
  183.0791 1 C11H9N3+ 183.0791 0.12
  184.0869 1 C11H10N3+ 184.0869 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 107536.1 316
  67.0417 9799 28
  68.0495 27490 80
  78.0338 5601.9 16
  79.0178 3847.3 11
  80.0495 10611.1 31
  92.0495 305362 897
  93.0447 16507.4 48
  93.0573 26589.3 78
  94.0525 40286.8 118
  95.0604 148527.4 436
  96.0444 9120.9 26
  108.0444 339895.6 999
  110.06 26879.4 79
  120.0554 1867.2 5
  156.0113 18246.8 53
  157.0071 3020.1 8
  157.0761 3715.7 10
  167.0602 20457.1 60
  168.0679 3512.8 10
  183.0791 4452.9 13
  184.0869 100960.8 296
