MassBank Record: EA023405



 Sulfapyridine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023405
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4l-7900000000-e9c1ce1a2bfb8587016b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 67.0419 C4H5N+ 1 67.0417 3.87 68.0495 C4H6N+ 1 68.0495 0.06 69.0336 C4H5O+ 1 69.0335 2.16 78.0337 C5H4N+ 1 78.0338 -1.22 79.018 C5H3O+ 1 79.0178 1.63 92.0495 C6H6N+ 1 92.0495 0.7 93.0449 C5H5N2+ 1 93.0447 1.46 93.0572 C6H7N+ 1 93.0573 -0.76 94.0526 C5H6N2+ 1 94.0525 0.32 95.0604 C5H7N2+ 1 95.0604 0.58 96.0444 C5H6NO+ 1 96.0444 0.1 108.0445 C6H6NO+ 1 108.0444 0.65 110.06 C6H8NO+ 1 110.06 -0.09 120.0555 C6H6N3+ 1 120.0556 -0.61 156.0114 C6H6NO2S+ 1 156.0114 0.28 157.0067 C5H5N2O2S+ 1 157.0066 0.67 167.0605 C11H7N2+ 1 167.0604 0.75 169.0755 C11H9N2+ 1 169.076 -2.99 184.0869 C11H10N3+ 1 184.0869 0.03 186.1019 C11H12N3+ 1 186.1026 -3.46 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0386 99352.1 146 67.0419 5853.1 8 68.0495 71988.7 106 69.0336 3325.6 4 78.0337 9407.7 13 79.018 9881.3 14 92.0495 420965.3 622 93.0449 29717.9 43 93.0572 39459.9 58 94.0526 69295.2 102 95.0604 307351.2 454 96.0444 16124.3 23 108.0445 675352.5 999 110.06 31270.1 46 120.0555 3557.2 5 156.0114 230045.7 340 157.0067 33486.5 49 167.0605 8822 13 169.0755 4518.6 6 184.0869 320793.6 474 186.1019 6061.1 8 //