MassBank Record: EA023413



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023413
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-05mo-9400000000-542a7f83b7c124aeaa3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.36 66.0338 C4H4N+ 1 66.0338 -0.08 67.0416 C4H5N+ 1 67.0417 -0.16 68.0495 C4H6N+ 1 68.0495 -0.23 78.0338 C5H4N+ 1 78.0338 -0.2 79.0178 C5H3O+ 1 79.0178 -0.01 80.0495 C5H6N+ 1 80.0495 -0.07 92.0495 C6H6N+ 1 92.0495 0.16 93.0447 C5H5N2+ 1 93.0447 -0.26 93.0573 C6H7N+ 1 93.0573 -0.11 94.0525 C5H6N2+ 1 94.0525 0 95.0604 C5H7N2+ 1 95.0604 0.06 96.0444 C5H6NO+ 1 96.0444 -0.31 108.0444 C6H6NO+ 1 108.0444 0.18 110.06 C6H8NO+ 1 110.06 -0.37 156.012 C6H6NO2S+ 1 156.0114 4.06 157.076 C10H9N2+ 1 157.076 -0.03 167.0603 C11H7N2+ 1 167.0604 -0.51 168.0682 C11H8N2+ 1 168.0682 0.24 183.079 C11H9N3+ 1 183.0791 -0.27 184.0868 C11H10N3+ 1 184.0869 -0.51 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0386 167264.1 660 66.0338 2232.2 8 67.0416 20350.3 80 68.0495 9362.4 36 78.0338 6725.1 26 79.0178 1432 5 80.0495 33678.6 132 92.0495 253142.2 999 93.0447 9765.3 38 93.0573 26190.5 103 94.0525 33016.9 130 95.0604 119287.3 470 96.0444 12550.9 49 108.0444 227292.1 896 110.06 25247 99 156.012 1159.3 4 157.076 3312.9 13 167.0603 29509.7 116 168.0682 12191.9 48 183.079 11840.6 46 184.0868 34380.8 135 //