ACCESSION: MSBNK-LCSB-LU020854
RECORD_TITLE: Probenecid; 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 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 4209
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4206
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.130 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32761910.65527
MS$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$SPLASH: splash10-03di-9100000000-61245c40c26187411b38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 0.87
62.0162 C5H2- 1 62.0162 -0.3
63.024 C5H3- 1 63.024 -0.43
63.9625 O2S- 1 63.9624 0.08
64.9703 HO2S- 1 64.9703 -0.07
66.0111 C4H2O- 1 66.0111 0.26
67.019 C4H3O- 1 67.0189 0.5
69.0345 C4H5O- 1 69.0346 -0.84
79.019 C5H3O- 1 79.0189 1.24
79.9574 O3S- 1 79.9574 0.55
89.0034 C6HO- 1 89.0033 0.75
91.019 C6H3O- 1 91.0189 0.36
92.0267 C6H4O- 1 92.0268 -0.82
93.0346 C6H5O- 1 93.0346 0
95.0139 C5H3O2- 1 95.0139 0.46
107.0138 C6H3O2- 1 107.0139 -0.69
108.0217 C6H4O2- 1 108.0217 -0.09
110.9909 C5H3OS- 1 110.991 -0.88
123.0087 C6H3O3- 1 123.0088 -0.59
138.9861 C6H3O2S- 1 138.9859 1.36
139.9938 C6H4O2S- 1 139.9937 0.39
141.0015 C6H5O2S- 1 141.0016 -0.46
154.9808 C6H3O3S- 1 154.9808 -0.19
155.9887 C6H4O3S- 1 155.9887 0.51
164.0751 C6H14NO2S- 1 164.0751 -0.04
198.0597 C9H12NO2S- 1 198.0594 1.43
240.1068 C12H18NO2S- 1 240.1064 1.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.9805 8021.3 1
62.0162 17483.3 2
63.024 39212 5
63.9625 6668934 999
64.9703 4531403 678
66.0111 19026.4 2
67.019 47909.6 7
69.0345 9634.1 1
79.019 52586.4 7
79.9574 195407.4 29
89.0034 32317.4 4
91.019 679291.8 101
92.0267 17272.2 2
93.0346 21063.2 3
95.0139 134880 20
107.0138 8805 1
108.0217 94562.1 14
110.9909 12483.2 1
123.0087 26153.6 3
138.9861 7372.5 1
139.9938 1107021 165
141.0015 20665.8 3
154.9808 14969.5 2
155.9887 189462.3 28
164.0751 805927.4 120
198.0597 21215.7 3
240.1068 11566.7 1
//
