MassBank Record: EQ301152



 Acetazolamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301152
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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: splash10-001i-9020000000-59775cde1cab229764b9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9757 CNS- 1 57.9757 -0.58 61.9706 NOS- 1 61.9706 -0.62 63.9624 O2S- 1 63.9624 -0.29 72.9866 CHN2S- 1 72.9866 0.24 77.9655 NO2S- 1 77.9655 0.35 79.9812 H2NO2S- 1 79.9812 0.21 83.0251 C3H3N2O- 1 83.0251 0.04 97.9818 C2N3S- 1 97.9818 -0.32 114.9972 C3H3N2OS- 1 114.9972 0.37 115.0084 C2H3N4S- 1 115.0084 0.17 115.9925 C2H2N3OS- 1 115.9924 0.89 119.9873 CH2N3O2S- 1 119.9873 -0.51 126.0311 C4H4N3O2- 1 126.0309 1.67 136.9484 CHN2O2S2- 1 136.9485 -1.04 142.008 C4H4N3OS- 1 142.0081 -0.26 158.0029 C4H4N3O2S- 1 158.003 -0.64 178.9701 C2H3N4O2S2- 1 178.9703 -1.01 220.9809 C4H5N4O3S2- 1 220.9809 -0.03 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.9757 9579610.9 437 61.9706 442186.2 20 63.9624 133665 6 72.9866 588072 26 77.9655 299138.2 13 79.9812 3930217 179 83.0251 21866569.3 999 97.9818 29007.9 1 114.9972 31487.7 1 115.0084 266044.3 12 115.9925 348973.7 15 119.9873 25172.9 1 126.0311 31386.4 1 136.9484 68756.9 3 142.008 415264 18 158.0029 25538.9 1 178.9701 27038.1 1 220.9809 8566757.1 391 //