ACCESSION: MSBNK-Eawag-EQ313206
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0udj-9200000000-41d7e769a93444ba3751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 2.97
  51.0231 C4H3+ 1 51.0229 2.81
  53.0387 C4H5+ 1 53.0386 1.95
  55.018 C3H3O+ 1 55.0178 2.34
  75.0229 C6H3+ 1 75.0229 -0.62
  77.0386 C6H5+ 1 77.0386 0.17
  95.0492 C6H7O+ 1 95.0491 0.41
  96.0443 C5H6NO+ 1 96.0444 -0.84
  102.0339 C7H4N+ 1 102.0338 0.44
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0335 C7H5O+ 1 105.0335 0.18
  105.0449 C6H5N2+ 1 105.0447 1.38
  120.0443 C7H6NO+ 1 120.0444 -1.08
  130.0398 C7H4N3+ 1 130.04 -1.1
  150.0552 C8H8NO2+ 1 150.055 1.37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0153 1307557.9 405
  51.0231 1324888.8 410
  53.0387 1235294.1 382
  55.018 58495.1 18
  75.0229 132080.8 40
  77.0386 1669994.2 517
  92.0256 105476.0768 32
  95.0492 3223855.7 999
  96.0443 115242.4 35
  102.0339 115004.1 35
  104.0495 882953.1 273
  105.0335 282378 87
  105.0449 1026873 318
  120.0443 132622.3 41
  130.0398 422592.8 130
  150.0552 155348.8 48
//