ACCESSION: MSBNK-LCSB-LU020855
RECORD_TITLE: Probenecid; LC-ESI-QFT; MS2; CE: 75; 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 4238
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 32800128.96777
MS$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$SPLASH: splash10-03di-9000000000-1a2e48edb0eea863232e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -1
62.0162 C5H2- 1 62.0162 -0.55
63.024 C5H3- 1 63.024 -0.43
63.9624 O2S- 1 63.9624 -0.1
64.9703 HO2S- 1 64.9703 -0.19
66.0111 C4H2O- 1 66.0111 -0.2
67.0189 C4H3O- 1 67.0189 0.16
69.0346 C4H5O- 1 69.0346 0.05
79.019 C5H3O- 1 79.0189 1.05
79.9574 O3S- 1 79.9574 0.36
82.0061 C4H2O2- 1 82.006 0.6
89.0033 C6HO- 1 89.0033 -0.28
90.0112 C6H2O- 1 90.0111 0.72
91.0189 C6H3O- 1 91.0189 0.03
92.0268 C6H4O- 1 92.0268 0.5
93.0347 C6H5O- 1 93.0346 0.9
95.0139 C5H3O2- 1 95.0139 0.62
107.0137 C6H3O2- 1 107.0139 -1.05
108.0217 C6H4O2- 1 108.0217 0.19
110.9911 C5H3OS- 1 110.991 1.11
123.0089 C6H3O3- 1 123.0088 1.14
138.9863 C6H3O2S- 1 138.9859 2.68
139.9938 C6H4O2S- 1 139.9937 0.28
154.9811 C6H3O3S- 1 154.9808 1.97
155.9886 C6H4O3S- 1 155.9887 -0.18
164.0751 C6H14NO2S- 1 164.0751 -0.04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.9804 4482.3 1
62.0162 20630.6 5
63.024 53992.7 14
63.9624 3826901.8 999
64.9703 2919373.8 762
66.0111 19145.7 4
67.0189 43425.2 11
69.0346 10930.2 2
79.019 20315.6 5
79.9574 111335.2 29
82.0061 4333.1 1
89.0033 40580.4 10
90.0112 8663.6 2
91.0189 710661.5 185
92.0268 11094.7 2
93.0347 13206.8 3
95.0139 76559.4 19
107.0137 4693.4 1
108.0217 70365.2 18
110.9911 4884.2 1
123.0089 9484 2
138.9863 3884.7 1
139.9938 178158 46
154.9811 5027.8 1
155.9886 41834.3 10
164.0751 47591.1 12
//
