MassBank Record: EQ301103



 Acetazolamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301103
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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-0900000000-6b6d74d2f34efd5f876a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9824 CHNS+ 1 58.9824 -0.87 59.9902 CH2NS+ 1 59.9902 -0.27 63.9851 H2NOS+ 1 63.9852 -0.49 71.9902 C2H2NS+ 1 71.9902 -0.92 72.9854 CHN2S+ 1 72.9855 -1.31 79.9799 H2NO2S+ 1 79.9801 -1.95 99.9964 C2H2N3S+ 1 99.9964 -0.44 102.0119 C2H4N3S+ 1 102.012 -1.61 142.0072 C4H4N3OS+ 1 142.007 1.7 149.0233 CH5N6OS+ 1 149.024 -4.47 163.9565 N6OS2+ 1 163.957 -2.82 180.9849 C2H5N4O2S2+ 1 180.9848 0.2 181.9686 C2H4N3O3S2+ 1 181.9689 -1.26 199.9795 C2H6N3O4S2+ 1 199.9794 0.13 205.9685 C4H4N3O3S2+ 1 205.9689 -1.79 222.9954 C4H7N4O3S2+ 1 222.9954 -0.04 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 58.9824 212749.8 5 59.9902 297470.1 7 63.9851 86668.2 2 71.9902 231090 5 72.9854 1856519.2 45 79.9799 139190.7 3 99.9964 1027151.4 25 102.0119 72825.3 1 142.0072 123226.7 3 149.0233 315928.3 7 163.9565 121390.4 2 180.9849 40967581.8 999 181.9686 29680989.7 723 199.9795 138479.1 3 205.9685 60173 1 222.9954 1155874.9 28 //