MassBank Record: EQ301105



 Acetazolamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301105
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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-5900000000-76456c439130c5477d45 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9746 CNS+ 1 57.9746 0.92 58.9824 CHNS+ 1 58.9824 0.14 59.9903 CH2NS+ 1 59.9902 0.23 63.9852 H2NOS+ 1 63.9852 0.3 68.0243 C2H2N3+ 1 68.0243 0.24 71.9903 C2H2NS+ 1 71.9902 0.33 72.9855 CHN2S+ 1 72.9855 -0.62 75.0011 CH3N2S+ 1 75.0011 -1.14 79.98 H2NO2S+ 1 79.9801 -0.45 99.9964 C2H2N3S+ 1 99.9964 -0.04 101.004 C2H3N3S+ 1 101.0042 -1.98 102.012 C2H4N3S+ 1 102.012 -0.14 149.0234 CH5N6OS+ 1 149.024 -4.13 163.9565 N6OS2+ 1 163.957 -2.88 180.9849 C2H5N4O2S2+ 1 180.9848 0.48 181.9688 C2H4N3O3S2+ 1 181.9689 -0.49 199.9794 C2H6N3O4S2+ 1 199.9794 0.08 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 57.9746 75840.2 3 58.9824 1136596.2 49 59.9903 1357234.9 59 63.9852 754943.5 32 68.0243 29016.9 1 71.9903 91930.6 4 72.9855 12056526.9 524 75.0011 152896.4 6 79.98 343975.1 14 99.9964 3154338.5 137 101.004 69848.7 3 102.012 271281.9 11 149.0234 279007 12 163.9565 86033.4 3 180.9849 5667319.3 246 181.9688 22946870.7 999 199.9794 138953 6 //