ACCESSION: MSBNK-Eawag-EQ313202
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-88938a9c69a2d4daf36a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.64
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0335 C7H5O+ 1 105.0335 -0.11
  120.0444 C7H6NO+ 1 120.0444 0
  132.0445 C8H6NO+ 1 132.0444 0.76
  149.0712 C8H9N2O+ 1 149.0709 1.55
  150.0551 C8H8NO2+ 1 150.055 1.23
  213.033 C8H9N2O3S+ 1 213.0328 0.57
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0384 96540.8 16
  104.0494 212480.9 35
  105.0335 57903.6 9
  120.0444 120857.4 20
  132.0445 85572.3 14
  149.0712 371862.6 61
  150.0551 5998260.3 999
  213.033 631319.4 105
//