ACCESSION: MSBNK-MSSJ-MSJ03115
RECORD_TITLE: Zonisamide; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 V; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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

MS$FOCUSED_ION: PRECURSOR_M/Z 211.01827
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-9400000000-bacb000405708ad4d5e7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  26.3 455 30
  40.9 1247 83
  42.1 1277 85
  42.9 306 20
  48.1 427 28
  50.1 724 48
  62.1 4882 324
  64.1 11420 759
  65.0 4124 274
  75.2 159 11
  78.1 4399 292
  79.1 14787 982
  80.1 159 11
  89.2 1288 86
  90.1 5342 355
  91.1 2540 169
  91.9 833 55
  93.1 8514 566
  106.4 535 36
  107.2 731 49
  117.0 7297 485
  118.1 15038 999
  118.9 8063 536
  129.8 318 21
  131.3 1271 84
  132.1 950 63
  146.7 303 20
  147.4 317 21
  210.3 419 28
  211.1 665 44
//