ACCESSION: MSBNK-LCSB-LU036654
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 60; 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 2122
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2121
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 8.459 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 220.9808
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6080143.05542
MS$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$SPLASH: splash10-001i-9000000000-2f8cb518fd3fa75d20ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.56
61.9706 NOS- 1 61.9706 -0.23
63.9624 O2S- 1 63.9624 -0.04
66.0098 C2N3- 1 66.0098 0.73
72.9866 CHN2S- 1 72.9866 0.1
77.9655 NO2S- 1 77.9655 -0.23
79.9812 H2NO2S- 1 79.9812 0.3
83.0251 C3H3N2O- 1 83.0251 0.1
97.9818 C2N3S- 2 97.9818 0.07
115.0085 C2H3N4S- 2 115.0084 1.3
115.9925 C2H2N3OS- 2 115.9924 0.85
142.0081 C4H4N3OS- 1 142.0081 0.55
220.9819 C4H5N4O3S2- 1 220.9809 4.57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
57.9757 813686.9 430
61.9706 249381.3 131
63.9624 74245.9 39
66.0098 7446.9 3
72.9866 31823.8 16
77.9655 23974.9 12
79.9812 564675.4 298
83.0251 1889790.2 999
97.9818 3387.8 1
115.0085 5495 2
115.9925 7176.5 3
142.0081 5698.6 3
220.9819 2017 1
//
