ACCESSION: MSBNK-Eawag-EQ301104
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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
//