ACCESSION: EA023405
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; 60%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.05
  67.0419 1 C4H5N+ 67.0417 3.87
  68.0495 1 C4H6N+ 68.0495 0.06
  69.0336 1 C4H5O+ 69.0335 2.16
  78.0337 1 C5H4N+ 78.0338 -1.22
  79.018 1 C5H3O+ 79.0178 1.63
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0449 1 C5H5N2+ 93.0447 1.46
  93.0572 1 C6H7N+ 93.0573 -0.76
  94.0526 1 C5H6N2+ 94.0525 0.32
  95.0604 1 C5H7N2+ 95.0604 0.58
  96.0444 1 C5H6NO+ 96.0444 0.1
  108.0445 1 C6H6NO+ 108.0444 0.65
  110.06 1 C6H8NO+ 110.06 -0.09
  120.0555 1 C6H6N3+ 120.0556 -0.61
  156.0114 1 C6H6NO2S+ 156.0114 0.28
  157.0067 1 C5H5N2O2S+ 157.0066 0.67
  167.0605 1 C11H7N2+ 167.0604 0.75
  169.0755 1 C11H9N2+ 169.076 -2.99
  184.0869 1 C11H10N3+ 184.0869 0.03
  186.1019 1 C11H12N3+ 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
