MassBank Record: EA023403



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023403
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 30%; 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$FORMULA: C11H11N3O2S1 CH$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 30 % (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$SPLASH: splash10-0udi-1690000000-d32f010faae95dd6e5dd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0384 C5H5+ 1 65.0386 -2.41 68.0494 C4H6N+ 1 68.0495 -0.67 78.0336 C5H4N+ 1 78.0338 -2.51 92.0494 C6H6N+ 1 92.0495 -0.82 93.0449 C5H5N2+ 1 93.0447 2.32 93.0573 C6H7N+ 1 93.0573 -0.33 94.0523 C5H6N2+ 1 94.0525 -3.08 95.0603 C5H7N2+ 1 95.0604 -0.57 108.0443 C6H6NO+ 1 108.0444 -0.46 156.0113 C6H6NO2S+ 1 156.0114 -0.29 157.0066 C5H5N2O2S+ 1 157.0066 -0.48 184.0868 C11H10N3+ 1 184.0869 -0.84 186.1028 C11H12N3+ 1 186.1026 1.22 232.0528 C11H10N3OS+ 1 232.0539 -4.78 250.0645 C11H12N3O2S+ 1 250.0645 0.02 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 65.0384 9754.2 5 68.0494 4545.5 2 78.0336 3135 1 92.0494 113686.1 63 93.0449 5012.4 2 93.0573 8246.8 4 94.0523 7809.3 4 95.0603 134673.3 75 108.0443 218756.7 122 156.0113 609286.5 340 157.0066 66488.6 37 184.0868 344265.7 192 186.1028 10165.6 5 232.0528 5243.3 2 250.0645 1789540.9 999 //