ACCESSION: MSBNK-Eawag-EQ301105
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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
//