ACCESSION: MSBNK-LCSB-LU036652
RECORD_TITLE: Acetazolamide; LC-ESI-QFT; MS2; CE: 30; 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 2172
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2170
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 5514796.194092
MS$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$SPLASH: splash10-053r-9010000000-fd6232bb5745ce67002b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.56
61.9706 NOS- 1 61.9706 -0.6
63.9624 O2S- 1 63.9624 -0.16
72.9866 CHN2S- 1 72.9866 0.73
77.9655 NO2S- 1 77.9655 -0.14
79.9812 H2NO2S- 1 79.9812 0.3
83.0251 C3H3N2O- 1 83.0251 0.19
97.9819 C2N3S- 2 97.9818 1
114.9972 C3H3N2OS- 1 114.9972 0.2
115.0084 C2H3N4S- 2 115.0084 -0.03
115.9924 C2H2N3OS- 2 115.9924 -0.07
119.9869 CH2N3O2S- 2 119.9873 -3.68
126.0309 C4H4N3O2- 1 126.0309 0.18
136.9485 CHN2O2S2- 1 136.9485 -0.16
142.0081 C4H4N3OS- 1 142.0081 0.22
158.003 C4H4N3O2S- 1 158.003 0.13
178.9703 C2H3N4O2S2- 2 178.9703 0.12
220.9809 C4H5N4O3S2- 1 220.9809 0.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.9757 942908 541
61.9706 21763.3 12
63.9624 7531.5 4
72.9866 47847.9 27
77.9655 30543 17
79.9812 308879.3 177
83.0251 1740141.8 999
97.9819 4089.2 2
114.9972 4555.3 2
115.0084 16493.8 9
115.9924 25540.8 14
119.9869 2892.1 1
126.0309 6349.4 3
136.9485 6683.5 3
142.0081 37656.7 21
158.003 2127.6 1
178.9703 2565.1 1
220.9809 568349.8 326
//
