ACCESSION: MSBNK-Eawag-EQ313205
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udj-9600000000-aa8a18a9ab17508f689d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 2.97
  51.0231 C4H3+ 1 51.0229 2.62
  53.0387 C4H5+ 1 53.0386 2.7
  55.0179 C3H3O+ 1 55.0178 1.98
  75.0229 C6H3+ 1 75.0229 -0.09
  77.0386 C6H5+ 1 77.0386 0.69
  95.0492 C6H7O+ 1 95.0491 0.72
  96.0444 C5H6NO+ 1 96.0444 -0.11
  102.0339 C7H4N+ 1 102.0338 0.83
  104.0496 C7H6N+ 1 104.0495 0.91
  105.0337 C7H5O+ 1 105.0335 2.08
  105.0448 C6H5N2+ 1 105.0447 1.1
  120.0442 C7H6NO+ 1 120.0444 -1.58
  130.0402 C7H4N3+ 1 130.04 1.97
  150.0552 C8H8NO2+ 1 150.055 1.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0153 478863.7 178
  51.0231 628861.5 233
  53.0387 997038.2 370
  55.0179 52282.6 19
  75.0229 75459 28
  77.0386 1575184.1 585
  95.0492 2686866.9 999
  96.0444 109111.6 40
  102.0339 113601.5 42
  104.0496 1152950.1 428
  105.0337 528730.7 196
  105.0448 885703.7 329
  120.0442 309950.5 115
  130.0402 595585.5 221
  150.0552 1077027.2 400
//