MassBank MassBank Search Contents Download

MassBank Record: EQ301151

Acetazolamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ301151
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 15; 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 3011

CH$NAME: Acetazolamide
CH$NAME: AZM
CH$NAME: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H6N4O3S2
CH$EXACT_MASS: 221.98813
CH$SMILES: O=S(=O)(c1nnc(s1)NC(=O)C)N
CH$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: CHEBI 27690
CH$LINK: KEGG C06805
CH$LINK: PUBCHEM CID:1986
CH$LINK: INCHIKEY BZKPWHYZMXOIDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1909
CH$LINK: COMPTOX DTXSID7022544

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.9809
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9809
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$SPLASH: splash10-00e9-9070000000-e2f68ded4939412340f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.58
  61.9706 NOS- 1 61.9706 0.03
  63.9625 O2S- 1 63.9624 0.64
  72.9866 CHN2S- 1 72.9866 0.38
  77.9656 NO2S- 1 77.9655 0.73
  79.9812 H2NO2S- 1 79.9812 0.21
  83.0251 C3H3N2O- 1 83.0251 0.17
  97.9818 C2N3S- 1 97.9818 0.09
  114.9971 C3H3N2OS- 1 114.9972 -0.24
  115.0085 C2H3N4S- 1 115.0084 1.39
  115.9926 C2H2N3OS- 1 115.9924 1.33
  136.9485 CHN2O2S2- 1 136.9485 -0.31
  142.008 C4H4N3OS- 1 142.0081 -0.04
  158.0031 C4H4N3O2S- 1 158.003 0.5
  178.9699 C2H3N4O2S2- 1 178.9703 -2.35
  220.9809 C4H5N4O3S2- 1 220.9809 0.11
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.9757 7504972.9 356
  61.9706 215171 10
  63.9625 48255 2
  72.9866 361087 17
  77.9656 285252.9 13
  79.9812 2105693.2 100
  83.0251 14574471 692
  97.9818 21222.3 1
  114.9971 48306.5 2
  115.0085 236986.8 11
  115.9926 249086.4 11
  136.9485 74448.3 3
  142.008 438266.5 20
  158.0031 58673 2
  178.9699 25581.9 1
  220.9809 21016440.6 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze