ACCESSION: MSBNK-MSSJ-MSJ01769
RECORD_TITLE: Acetazolamide; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 V; [M+H]+
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 4.122 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 222.995394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dm-9100000000-4e19e8c76f8c26639c6b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  28.4 2124 12
  42.3 12141 69
  43.2 76189 434
  44.2 19366 110
  46.2 115515 657
  58.2 14824 84
  59.2 78028 444
  60.2 23504 134
  73.2 175577 999
  80.1 14004 80
  92.5 2026 12
  100.1 17564 100
  102.2 6500 37
  164.0 57008 324
  181.0 13125 75
  223.0 2797 16
//