ACCESSION: MSBNK-Eawag-EQ301152
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 30; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.9809
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9809
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$SPLASH: splash10-001i-9020000000-59775cde1cab229764b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.58
  61.9706 NOS- 1 61.9706 -0.62
  63.9624 O2S- 1 63.9624 -0.29
  72.9866 CHN2S- 1 72.9866 0.24
  77.9655 NO2S- 1 77.9655 0.35
  79.9812 H2NO2S- 1 79.9812 0.21
  83.0251 C3H3N2O- 1 83.0251 0.04
  97.9818 C2N3S- 1 97.9818 -0.32
  114.9972 C3H3N2OS- 1 114.9972 0.37
  115.0084 C2H3N4S- 1 115.0084 0.17
  115.9925 C2H2N3OS- 1 115.9924 0.89
  119.9873 CH2N3O2S- 1 119.9873 -0.51
  126.0311 C4H4N3O2- 1 126.0309 1.67
  136.9484 CHN2O2S2- 1 136.9485 -1.04
  142.008 C4H4N3OS- 1 142.0081 -0.26
  158.0029 C4H4N3O2S- 1 158.003 -0.64
  178.9701 C2H3N4O2S2- 1 178.9703 -1.01
  220.9809 C4H5N4O3S2- 1 220.9809 -0.03
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.9757 9579610.9 437
  61.9706 442186.2 20
  63.9624 133665 6
  72.9866 588072 26
  77.9655 299138.2 13
  79.9812 3930217 179
  83.0251 21866569.3 999
  97.9818 29007.9 1
  114.9972 31487.7 1
  115.0084 266044.3 12
  115.9925 348973.7 15
  119.9873 25172.9 1
  126.0311 31386.4 1
  136.9484 68756.9 3
  142.008 415264 18
  158.0029 25538.9 1
  178.9701 27038.1 1
  220.9809 8566757.1 391
//