ACCESSION: MSBNK-Eawag-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
//