MassBank Record: EQ313203

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Zonisamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ313203
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3132

CH$NAME: Zonisamide CH$NAME: AD-810 CH$NAME: 1,2-benzoxazol-3-ylmethanesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H8N2O3S CH$EXACT_MASS: 212.02556 CH$SMILES: O=S(=O)(N)Cc2noc1ccccc12 CH$IUPAC: InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) CH$LINK: CAS 68291-97-4 CH$LINK: CHEBI 10127 CH$LINK: KEGG C07504 CH$LINK: PUBCHEM CID:5734 CH$LINK: INCHIKEY UBQNRHZMVUUOMG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5532 CH$LINK: COMPTOX DTXSID9046023
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 213.0329 MS$FOCUSED_ION: PRECURSOR_M/Z 213.0328 MS$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 1.9.6
PK$SPLASH: splash10-0udi-2900000000-3440f1648bff05d21a31 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 1.97 51.0231 C4H3+ 1 51.0229 3.2 53.0387 C4H5+ 1 53.0386 3.08 77.0387 C6H5+ 1 77.0386 0.95 95.0492 C6H7O+ 1 95.0491 0.93 104.0496 C7H6N+ 1 104.0495 0.91 105.0336 C7H5O+ 1 105.0335 1.13 105.0449 C6H5N2+ 1 105.0447 1.67 120.0444 C7H6NO+ 1 120.0444 0.33 130.0402 C7H4N3+ 1 130.04 1.59 132.0445 C8H6NO+ 1 132.0444 0.91 149.0715 C8H9N2O+ 1 149.0709 3.56 150.0552 C8H8NO2+ 1 150.055 1.37 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 50.0152 61627.1 15 51.0231 119733.8 29 53.0387 359691.2 89 77.0387 345571.4 85 95.0492 773147.6 191 104.0496 987452 245 105.0336 496286.9 123 105.0449 221716.5 55 120.0444 98294.6 24 130.0402 76342.3 18 132.0445 72763 18 149.0715 57987.2 14 150.0552 4023633.4 999 //