ACCESSION: MSBNK-LCSB-LU036603
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 366
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4466
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Acetazolamide
CH$NAME: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₆N₄O₃S₂
CH$EXACT_MASS: 221.9881
CH$SMILES: CC(=O)NC1=NN=C(S1)S(N)(=O)=O
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 D00218
CH$LINK: PUBCHEM CID:1986
CH$LINK: INCHIKEY BZKPWHYZMXOIDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1909

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.531 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 222.9954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1077510.625
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 2.99.2

PK$SPLASH: splash10-001i-0900000000-85c9f3a5d95260b7b6fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9825 CHNS+ 1 58.9824 1.69
  59.9903 CH2NS+ 1 59.9902 0.61
  61.0106 C2H5S+ 1 61.0106 -0.41
  71.9902 C2H2NS+ 1 71.9902 -0.78
  72.9855 CHN2S+ 1 72.9855 -0.6
  79.98 H2NO2S+ 1 79.9801 -0.6
  99.9964 C2H2N3S+ 2 99.9964 0.39
  116.9659 H5O3S2+ 1 116.9675 -13.03
  118.9631 C3H3OS2+ 1 118.962 9.16
  130.9819 CH7O3S2+ 1 130.9831 -9.1
  132.9786 C4H5OS2+ 1 132.9776 7.34
  142.0071 C4H4N3OS+ 1 142.007 1.09
  162.9635 C3H3N2O2S2+ 1 162.963 2.83
  180.9849 C2H5N4O2S2+ 2 180.9848 0.34
  181.9689 C2H4N3O3S2+ 1 181.9689 -0.03
  222.9954 C4H7N4O3S2+ 1 222.9954 -0.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.9825 3658 4
  59.9903 6218.6 7
  61.0106 11177.5 14
  71.9902 6779.5 8
  72.9855 41193.1 52
  79.98 2182.3 2
  99.9964 18934.2 24
  116.9659 3745 4
  118.9631 3777.8 4
  130.9819 5084.8 6
  132.9786 4243 5
  142.0071 3840.3 4
  162.9635 11499.3 14
  180.9849 785890.9 999
  181.9689 606240.5 770
  222.9954 21907.6 27
//