ACCESSION: MSBNK-Eawag-EQ301101
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 POSITIVE
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 2.5 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$SPLASH: splash10-00e9-0890000000-f407810fc44461e62ecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9824 CHNS+ 1 58.9824 -0.36
  71.9903 C2H2NS+ 1 71.9902 0.05
  72.9852 CHN2S+ 1 72.9855 -3.91
  79.98 H2NO2S+ 1 79.9801 -1.2
  101.004 C2H3N3S+ 1 101.0042 -2.67
  149.0233 CH5N6OS+ 1 149.024 -4.94
  163.9571 N6OS2+ 1 163.957 0.72
  180.9848 C2H5N4O2S2+ 1 180.9848 -0.46
  181.9687 C2H4N3O3S2+ 1 181.9689 -0.88
  205.9689 C4H4N3O3S2+ 1 205.9689 0.1
  222.9954 C4H7N4O3S2+ 1 222.9954 -0.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.9824 81398.9 1
  71.9903 75896.3 1
  72.9852 117573.6 2
  79.98 101957.7 2
  101.004 78026.1 1
  149.0233 168267.2 4
  163.9571 217747.8 5
  180.9848 35450850.5 867
  181.9687 1695397.6 41
  205.9689 128486.3 3
  222.9954 40820103.7 999
//