MassBank Record: EA023410



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023410
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-3900000000-3221fbcec55c511e58a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 67.0418 C4H5N+ 1 67.0417 1.93 68.0495 C4H6N+ 1 68.0495 -0.08 78.0339 C5H4N+ 1 78.0338 1.47 79.0177 C5H3O+ 1 79.0178 -2.04 80.0495 C5H6N+ 1 80.0495 0.68 92.0495 C6H6N+ 1 92.0495 0.26 93.0446 C5H5N2+ 1 93.0447 -1.02 93.0573 C6H7N+ 1 93.0573 0.21 94.0526 C5H6N2+ 1 94.0525 0.11 94.0649 C6H8N+ 1 94.0651 -1.87 95.0604 C5H7N2+ 1 95.0604 0.48 96.0443 C5H6NO+ 1 96.0444 -0.42 108.0444 C6H6NO+ 1 108.0444 0.46 110.0599 C6H8NO+ 1 110.06 -1.09 120.0556 C6H6N3+ 1 120.0556 0.05 156.0114 C6H6NO2S+ 1 156.0114 0.41 157.0066 C5H5N2O2S+ 1 157.0066 -0.16 169.0766 C11H9N2+ 1 169.076 3.23 184.087 C11H10N3+ 1 184.0869 0.31 186.1026 C11H12N3+ 1 186.1026 -0.07 250.0641 C11H12N3O2S+ 1 250.0645 -1.5 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 65.0386 24346 48 67.0418 2701.4 5 68.0495 23872.1 47 78.0339 3563.7 7 79.0177 3231 6 80.0495 2548.4 5 92.0495 185289.7 366 93.0446 4797 9 93.0573 16515 32 94.0526 29116.2 57 94.0649 2980.2 5 95.0604 193909.1 383 96.0443 5621.3 11 108.0444 384718.6 760 110.0599 2476.7 4 120.0556 2427.1 4 156.0114 505382.7 999 157.0066 58176.4 114 169.0766 4375.8 8 184.087 324624.2 641 186.1026 7524.7 14 250.0641 112790.2 222 //