ACCESSION: MSBNK-LCSB-LU020856
RECORD_TITLE: Probenecid; LC-ESI-QFT; MS2; CE: 90; 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 208
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4243
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4241
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Probenecid
CH$NAME: 4-(dipropylsulfamoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19NO4S
CH$EXACT_MASS: 285.1035
CH$SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O
CH$IUPAC: InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
CH$LINK: CAS
57-66-9
CH$LINK: CHEBI
8426
CH$LINK: KEGG
C07372
CH$LINK: PUBCHEM
CID:4911
CH$LINK: INCHIKEY
DBABZHXKTCFAPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4742
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 17.130 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 284.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0962
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29002645.34961
MS$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$SPLASH: splash10-03di-9000000000-9d1d529e6f23c201e535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0162 C5H2- 1 62.0162 0.5
63.024 C5H3- 1 63.024 -0.13
63.9624 O2S- 1 63.9624 -0.22
64.9703 HO2S- 1 64.9703 -0.3
66.0111 C4H2O- 1 66.0111 0.26
67.019 C4H3O- 1 67.0189 0.39
69.0347 C4H5O- 1 69.0346 1.71
79.019 C5H3O- 1 79.0189 0.37
79.9574 O3S- 1 79.9574 0.36
82.0061 C4H2O2- 1 82.006 1.43
89.0033 C6HO- 1 89.0033 0.58
90.0111 C6H2O- 1 90.0111 -0.38
91.0189 C6H3O- 1 91.0189 0.03
92.0268 C6H4O- 1 92.0268 0.92
93.0346 C6H5O- 1 93.0346 0.16
95.0139 C5H3O2- 1 95.0139 0.3
108.0217 C6H4O2- 1 108.0217 -0.16
123.0087 C6H3O3- 1 123.0088 -0.78
139.9938 C6H4O2S- 1 139.9937 0.72
155.989 C6H4O3S- 2 155.9887 2.47
164.0753 C6H14NO2S- 1 164.0751 1.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
62.0162 19649.6 4
63.024 58319.9 13
63.9624 4207842.5 999
64.9703 2942213.2 698
66.0111 6756.4 1
67.019 40506.3 9
69.0347 4882.7 1
79.019 17297.5 4
79.9574 71875.2 17
82.0061 6890.7 1
89.0033 37520.5 8
90.0111 5545.5 1
91.0189 662275.6 157
92.0268 11772.7 2
93.0346 10349 2
95.0139 56558 13
108.0217 55456.5 13
123.0087 4354.6 1
139.9938 46587.1 11
155.989 11493 2
164.0753 4259.8 1
//
