ACCESSION: MSBNK-LCSB-LU020852
RECORD_TITLE: Probenecid; 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 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 4239
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4234
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.130 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32549912.44727
MS$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$SPLASH: splash10-03dm-3920000000-651832957a242f2f2d6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9803 C2HS- 1 56.9804 -1.81
60.9931 CHO3- 1 60.9931 -0.77
63.9624 O2S- 1 63.9624 -0.22
64.9703 HO2S- 1 64.9703 -0.07
66.0113 C4H2O- 1 66.0111 2.11
77.0397 C6H5- 1 77.0397 -0.07
79.019 C5H3O- 1 79.0189 0.95
79.9574 O3S- 1 79.9574 0.55
91.019 C6H3O- 1 91.0189 0.7
93.0346 C6H5O- 1 93.0346 -0.41
95.0139 C5H3O2- 1 95.0139 0.22
107.0137 C6H3O2- 1 107.0139 -1.12
108.0217 C6H4O2- 1 108.0217 0.33
110.991 C5H3OS- 1 110.991 -0.19
123.0089 C6H3O3- 1 123.0088 1.33
139.9938 C6H4O2S- 1 139.9937 0.72
141.0016 C6H5O2S- 1 141.0016 0.3
154.9809 C6H3O3S- 1 154.9808 0.49
155.9887 C6H4O3S- 1 155.9887 0.22
164.0751 C6H14NO2S- 1 164.0751 -0.14
198.0594 C9H12NO2S- 1 198.0594 0.04
240.1064 C12H18NO2S- 1 240.1064 0.26
256.1021 C12H18NO3S- 1 256.1013 3.15
284.0963 C13H18NO4S- 1 284.0962 0.39
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.9803 4184.9 1
60.9931 34519.4 9
63.9624 2540944.2 732
64.9703 1078724.4 310
66.0113 5713.6 1
77.0397 6013.4 1
79.019 21245.1 6
79.9574 81397.6 23
91.019 7867.7 2
93.0346 35083.2 10
95.0139 44665.6 12
107.0137 5476.9 1
108.0217 18886.9 5
110.991 8459.8 2
123.0089 9545.6 2
139.9938 562642.6 162
141.0016 3401592.5 980
154.9809 8486.2 2
155.9887 118313.1 34
164.0751 1952051.8 562
198.0594 3466037 999
240.1064 1724356.2 497
256.1021 13123.9 3
284.0963 542967.2 156
//
