ACCESSION: MSBNK-MSSJ-MSJ01765
RECORD_TITLE: Acetazolamide; LC-ESI-QQ; MS; ESI; POSITIVE
DATE: 2023.03.28
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 20230328-2.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$NAME: Acetazolamide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₄H₆N₄O₃S₂
CH$EXACT_MASS: 221.988117
CH$SMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)N
CH$IUPAC: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
CH$LINK: CAS 59-66-5
CH$LINK: CHEMSPIDER 1909
CH$LINK: INCHIKEY BZKPWHYZMXOIDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1986

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$CHROMATOGRAPHY: RETENTION_TIME 4.122 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-00di-0090000000-3900d596604ddc387adb
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  181.1 41033 24
  223.1 1689292 999
  224.1 133946 79
  225.1 157023 93
  240.1 39568 23
  245.1 715303 423
  246.1 47352 28
  247.1 60025 35
  261.0 220073 130
  263.1 39711 23
  445.1 57714 34
  467.1 161646 96
  468.1 25530 15
  469.1 29353 17
  499.0 21228 13
  501.0 21558 13
  535.0 18338 11
  537.0 19468 12
//