ACCESSION: MSBNK-Eawag-EQ313204
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0udi-5900000000-a727755cf1e18764e9d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 2.97
  51.0231 C4H3+ 1 51.0229 3.4
  53.0387 C4H5+ 1 53.0386 2.89
  77.0386 C6H5+ 1 77.0386 0.82
  95.0493 C6H7O+ 1 95.0491 1.14
  104.0496 C7H6N+ 1 104.0495 1.29
  105.0336 C7H5O+ 1 105.0335 0.56
  105.0448 C6H5N2+ 1 105.0447 0.34
  120.0443 C7H6NO+ 1 120.0444 -0.34
  130.0401 C7H4N3+ 1 130.04 0.74
  132.0443 C8H6NO+ 1 132.0444 -0.68
  150.0551 C8H8NO2+ 1 150.055 1.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0153 125042.8 45
  51.0231 115131.2 42
  53.0387 810468 297
  77.0386 754633.5 276
  95.0493 1846070.8 677
  104.0496 1588798.6 583
  105.0336 553727.5 203
  105.0448 575231.5 211
  120.0443 239108 87
  130.0401 318028 116
  132.0443 61390.8 22
  150.0551 2721918.6 999
//