ACCESSION: MSBNK-LCSB-LU036605
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 75; 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 4453
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4450
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1493016.1875
MS$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$SPLASH: splash10-00e9-9600000000-a1034b97bfed3b22c5fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9746 CNS+ 1 57.9746 0.44
58.9825 CHNS+ 1 58.9824 0.91
59.9903 CH2NS+ 1 59.9902 0.61
61.0106 C2H5S+ 1 61.0106 0.02
63.9852 H2NOS+ 1 63.9852 0.31
71.9903 C2H2NS+ 1 71.9902 1.02
72.9855 CHN2S+ 1 72.9855 0.35
75.0012 CH3N2S+ 1 75.0011 0.45
79.0211 C2H7OS+ 1 79.0212 -1.22
79.9801 H2NO2S+ 1 79.9801 0.64
99.9965 C2H2N3S+ 2 99.9964 0.85
102.0121 C2H4N3S+ 2 102.012 0.31
116.9662 H5O3S2+ 1 116.9675 -10.81
118.9631 C3H3OS2+ 1 118.962 9.67
130.982 CH7O3S2+ 1 130.9831 -8.17
132.9786 C4H5OS2+ 1 132.9776 7.34
162.9638 C3H3N2O2S2+ 1 162.963 4.61
180.985 C2H5N4O2S2+ 2 180.9848 0.85
181.969 C2H4N3O3S2+ 1 181.9689 0.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.9746 3155.9 10
58.9825 35093.6 115
59.9903 35597.4 117
61.0106 6830.8 22
63.9852 21207.2 70
71.9903 2968.4 9
72.9855 302428.9 999
75.0012 3481.7 11
79.0211 1910.9 6
79.9801 7006.4 23
99.9965 58028.9 191
102.0121 5886.8 19
116.9662 15355.4 50
118.9631 9114.1 30
130.982 5529.7 18
132.9786 6848.1 22
162.9638 3224.5 10
180.985 30274.2 100
181.969 249349 823
//
