MassBank Record: EQ301104



 Acetazolamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301104
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 60; 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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 2.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 222.9955 MS$FOCUSED_ION: PRECURSOR_M/Z 222.9954 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-1900000000-05fedd43edecd53593c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9823 CHNS+ 1 58.9824 -2.4 59.9903 CH2NS+ 1 59.9902 0.23 63.9851 H2NOS+ 1 63.9852 -0.17 71.9902 C2H2NS+ 1 71.9902 -0.51 72.9855 CHN2S+ 1 72.9855 -0.49 79.9799 H2NO2S+ 1 79.9801 -2.2 99.9964 C2H2N3S+ 1 99.9964 0.06 101.0039 C2H3N3S+ 1 101.0042 -2.87 102.0121 C2H4N3S+ 1 102.012 0.25 142.0069 C4H4N3OS+ 1 142.007 -0.06 149.0234 CH5N6OS+ 1 149.024 -4.34 163.9574 N6OS2+ 1 163.957 2.67 180.985 C2H5N4O2S2+ 1 180.9848 0.97 181.9688 C2H4N3O3S2+ 1 181.9689 -0.55 183.9729 C3H6NO4S2+ 1 183.9733 -2.04 199.9796 C2H6N3O4S2+ 1 199.9794 1.13 222.996 C4H7N4O3S2+ 1 222.9954 2.56 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 58.9823 386363.7 11 59.9903 701642.7 20 63.9851 321253 9 71.9902 160780.2 4 72.9855 5383977.2 155 79.9799 143493.8 4 99.9964 2080288.3 60 101.0039 86947.9 2 102.0121 150344.7 4 142.0069 70501 2 149.0234 330207.6 9 163.9574 89275.6 2 180.985 20882806.2 603 181.9688 34553146.1 999 183.9729 89533.6 2 199.9796 206933.9 5 222.996 171600.4 4 //