MassBank Record: EA017911



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017911
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; 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 179

CH$NAME: Sulfadiazine CH$NAME: 4-amino-N-(2-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10N4O2S CH$EXACT_MASS: 250.0524 CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2 CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: CHEBI 9328 CH$LINK: KEGG C07658 CH$LINK: PUBCHEM CID:5215 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5026
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597 MS$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$SPLASH: splash10-0a4l-8900000000-4a998ad7772889643c1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.25 68.0495 C4H6N+ 1 68.0495 -0.08 78.0338 C5H4N+ 1 78.0338 0.19 80.0493 C5H6N+ 1 80.0495 -1.69 92.0494 C6H6N+ 1 92.0495 -0.28 93.0573 C6H7N+ 1 93.0573 -0.33 94.065 C6H8N+ 1 94.0651 -1.34 96.0444 C5H6NO+ 1 96.0444 0.52 96.0556 C4H6N3+ 1 96.0556 -0.45 108.0444 C6H6NO+ 1 108.0444 -0.09 110.0601 C6H8NO+ 1 110.06 0.36 112.0336 C6H8S+ 1 112.0341 -4.4 156.0113 C6H6NO2S+ 1 156.0114 -0.61 158.0018 C4H4N3O2S+ 1 158.0019 -0.53 185.0823 C10H9N4+ 1 185.0822 0.74 251.0609 C10H11N4O2S+ 1 251.0597 4.61 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0386 30661.9 150 68.0495 18118.9 88 78.0338 2497.7 12 80.0493 2888.6 14 92.0494 139723.2 686 93.0573 3563.1 17 94.065 9071.2 44 96.0444 3525.1 17 96.0556 56227.5 276 108.0444 203424.8 999 110.0601 7488.9 36 112.0336 1659.5 8 156.0113 44200.8 217 158.0018 10318 50 185.0823 12219.9 60 251.0609 5030.4 24 //