MassBank Record: EA023406



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023406
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-052f-9600000000-c2b3b96e2d3db5fc940f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.41 67.0416 C4H5N+ 1 67.0417 -0.31 68.0494 C4H6N+ 1 68.0495 -0.38 78.0337 C5H4N+ 1 78.0338 -1.99 79.0176 C5H3O+ 1 79.0178 -3.43 80.0494 C5H6N+ 1 80.0495 -0.69 92.0495 C6H6N+ 1 92.0495 0.16 93.0447 C5H5N2+ 1 93.0447 -0.37 93.0572 C6H7N+ 1 93.0573 -0.97 94.0525 C5H6N2+ 1 94.0525 -0.21 95.0603 C5H7N2+ 1 95.0604 -0.47 96.0445 C5H6NO+ 1 96.0444 0.73 108.0444 C6H6NO+ 1 108.0444 0 110.06 C6H8NO+ 1 110.06 -0.18 120.0554 C6H6N3+ 1 120.0556 -2.03 156.0117 C6H6NO2S+ 1 156.0114 1.82 157.0068 C5H5N2O2S+ 1 157.0066 0.8 167.0604 C11H7N2+ 1 167.0604 -0.09 168.0686 C11H8N2+ 1 168.0682 2.38 183.0793 C11H9N3+ 1 183.0791 1.26 184.0868 C11H10N3+ 1 184.0869 -0.45 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0386 185677 341 67.0416 18039.3 33 68.0494 44474.5 81 78.0337 11203.1 20 79.0176 7291.3 13 80.0494 19954.8 36 92.0495 498251.5 917 93.0447 34528.3 63 93.0572 43401.6 79 94.0525 73003.9 134 95.0603 242410.1 446 96.0445 15431.9 28 108.0444 542606.8 999 110.06 45653.7 84 120.0554 4248.7 7 156.0117 28970.1 53 157.0068 7881.4 14 167.0604 43130 79 168.0686 9533.3 17 183.0793 12277.6 22 184.0868 188106.4 346 //