ACCESSION: MSBNK-Eawag-EQ301103
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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
//