ACCESSION: MSBNK-LCSB-LU020851
RECORD_TITLE: Probenecid; LC-ESI-QFT; MS2; CE: 15; 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 4200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4198
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 29401352.79297
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$SPLASH: splash10-000y-1980000000-145b3cb41b285c411e61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.9931 CHO3- 1 60.9931 -0.9
  63.9623 O2S- 1 63.9624 -2.13
  64.9703 HO2S- 1 64.9703 -0.3
  79.9573 O3S- 1 79.9574 -1.16
  139.9935 C6H4O2S- 1 139.9937 -1.57
  141.0016 C6H5O2S- 1 141.0016 0.09
  164.075 C6H14NO2S- 1 164.0751 -0.6
  198.0594 C9H12NO2S- 1 198.0594 -0.11
  240.1064 C12H18NO2S- 1 240.1064 0.07
  256.1014 C12H18NO3S- 1 256.1013 0.53
  284.0962 C13H18NO4S- 1 284.0962 -0.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.9931 19496.6 2
  63.9623 242464.1 35
  64.9703 1244548.2 184
  79.9573 9884.1 1
  139.9935 72485.7 10
  141.0016 4566006.5 676
  164.075 405940.1 60
  198.0594 4843578 718
  240.1064 2470097.5 366
  256.1014 14830.3 2
  284.0962 6738117.5 999
//