ACCESSION: MSBNK-LCSB-LU020853
RECORD_TITLE: Probenecid; LC-ESI-QFT; MS2; CE: 45; 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 4245
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4243
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 31123720.90039
MS$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$SPLASH: splash10-03di-9500000000-679380359a8f8c876530
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0239 C5H3- 1 63.024 -1.83
63.9624 O2S- 1 63.9624 -0.46
64.9702 HO2S- 1 64.9703 -0.42
66.011 C4H2O- 1 66.0111 -1.82
67.0189 C4H3O- 1 67.0189 0.16
79.0189 C5H3O- 1 79.0189 -0.3
79.9574 O3S- 1 79.9574 0.08
91.0189 C6H3O- 1 91.0189 -0.23
93.0345 C6H5O- 1 93.0346 -1.15
95.0139 C5H3O2- 1 95.0139 -0.02
107.0139 C6H3O2- 1 107.0139 0.73
108.0216 C6H4O2- 1 108.0217 -0.38
110.991 C5H3OS- 1 110.991 -0.33
123.0086 C6H3O3- 1 123.0088 -1.65
126.9859 C5H3O2S- 1 126.9859 -0.35
139.9937 C6H4O2S- 1 139.9937 -0.04
141.0016 C6H5O2S- 1 141.0016 -0.13
154.9811 C6H3O3S- 1 154.9808 1.77
155.9887 C6H4O3S- 1 155.9887 0.02
164.075 C6H14NO2S- 1 164.0751 -0.51
198.0594 C9H12NO2S- 1 198.0594 -0.11
240.1063 C12H18NO2S- 1 240.1064 -0.12
284.0966 C13H18NO4S- 1 284.0962 1.25
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.0239 10190.2 1
63.9624 7149231.5 999
64.9702 2758038.8 385
66.011 23214.5 3
67.0189 20790.1 2
79.0189 52077.7 7
79.9574 226149.7 31
91.0189 139581 19
93.0345 37879.4 5
95.0139 135626.3 18
107.0139 20564 2
108.0216 82878.7 11
110.991 26059.4 3
123.0086 27556.8 3
126.9859 8096.3 1
139.9937 1736100.8 242
141.0016 550112.1 76
154.9811 18177.3 2
155.9887 291926.3 40
164.075 3369850.8 470
198.0594 525222.2 73
240.1063 336373.5 47
284.0966 43577.8 6
//
