MassBank Record: EA023407



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023407
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-05mo-9400000000-6eeb6714b222ec20731e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.36 66.0341 C4H4N+ 1 66.0338 4.76 67.0417 C4H5N+ 1 67.0417 0.74 68.0495 C4H6N+ 1 68.0495 0.36 78.0337 C5H4N+ 1 78.0338 -1.48 80.0495 C5H6N+ 1 80.0495 0.05 92.0495 C6H6N+ 1 92.0495 0.48 93.0447 C5H5N2+ 1 93.0447 0.17 93.0573 C6H7N+ 1 93.0573 -0.11 94.0526 C5H6N2+ 1 94.0525 0.32 95.0604 C5H7N2+ 1 95.0604 0.16 96.0445 C5H6NO+ 1 96.0444 0.83 108.0444 C6H6NO+ 1 108.0444 0.28 110.0601 C6H8NO+ 1 110.06 0.27 157.0754 C10H9N2+ 1 157.076 -4.1 167.0604 C11H7N2+ 1 167.0604 0.15 168.0682 C11H8N2+ 1 168.0682 -0.24 183.0791 C11H9N3+ 1 183.0791 0.28 184.087 C11H10N3+ 1 184.0869 0.25 250.0653 C11H12N3O2S+ 1 250.0645 3.34 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 65.0386 269071.9 634 66.0341 3348.5 7 67.0417 38305.7 90 68.0495 19589.5 46 78.0337 11023.1 25 80.0495 57661.8 136 92.0495 423545.4 999 93.0447 22290 52 93.0573 44857.9 105 94.0526 54873.6 129 95.0604 191125.7 450 96.0445 17558.6 41 108.0444 378201.5 892 110.0601 39531.1 93 157.0754 5533.8 13 167.0604 53576.8 126 168.0682 18786.6 44 183.0791 21352.1 50 184.087 63301.3 149 250.0653 3778 8 //