ACCESSION: MSBNK-MSSJ-MSJ03095
RECORD_TITLE: Zonisamide; LC-ESI-QQ; MS; ESI; POSITIVE
DATE: 2023.04.05
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230406-2.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Zonisamide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₈N₂O₃S
CH$EXACT_MASS: 212.025556
CH$SMILES: C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
CH$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: CHEMSPIDER 5532
CH$LINK: INCHIKEY UBQNRHZMVUUOMG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5734

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.965 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-03di-0090000000-24ef4e0979271904b050
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  213.1 1268283 999
  214.1 108875 86
  215.1 66192 52
  219.1 22878 18
  230.1 437504 345
  231.2 49922 39
  232.2 24817 20
  235.1 544229 429
  236.1 53300 42
  237.1 30026 24
  251.1 132520 104
  252.1 13383 11
  253.1 15461 12
  447.2 26328 21
//