MassBank Record: EA017910



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017910
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0a4i-4900000000-4fa5b350b17254bc9a1a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.51 68.0495 C4H6N+ 1 68.0495 0.21 92.0495 C6H6N+ 1 92.0495 -0.06 94.0651 C6H8N+ 1 94.0651 -0.59 96.0556 C4H6N3+ 1 96.0556 -0.04 108.0444 C6H6NO+ 1 108.0444 0.18 156.0114 C6H6NO2S+ 1 156.0114 -0.1 158.0018 C4H4N3O2S+ 1 158.0019 -0.59 176.0121 C10N4+ 1 176.0117 2.06 185.0822 C10H9N4+ 1 185.0822 0.42 251.0594 C10H11N4O2S+ 1 251.0597 -1.29 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0386 13087.8 62 68.0495 12985.8 62 92.0495 94660.5 453 94.0651 17413 83 96.0556 64681.3 310 108.0444 189630.9 908 156.0114 208432.3 999 158.0018 22055.4 105 176.0121 3566.7 17 185.0822 14320 68 251.0594 18203.4 87 //