ACCESSION: MSBNK-LCSB-LU027352
RECORD_TITLE: Tolcapone; 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 273
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4900
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4896
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tolcapone
CH$NAME: (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁NO₅
CH$EXACT_MASS: 273.0637
CH$SMILES: CC1=CC=C(C=C1)C(=O)C1=CC(O)=C(O)C(=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
CH$LINK: CAS 134308-13-7
CH$LINK: CHEBI 63630
CH$LINK: KEGG D00786
CH$LINK: PUBCHEM CID:4659569
CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3848682

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 17.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0564
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 531241.25
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$SPLASH: splash10-00di-0090000000-e72483514e3c21d421d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.0611 C12H8NO- 2 182.0611 -0.44
  214.0641 C13H10O3- 1 214.0635 2.67
  225.0552 C14H9O3- 1 225.0557 -2.11
  241.0503 C14H9O4- 1 241.0506 -1.49
  242.0585 C14H10O4- 1 242.0585 -0.03
  255.0538 C14H9NO4- 1 255.0537 0.38
  272.0566 C14H10NO5- 1 272.0564 0.54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  182.0611 4945.2 21
  214.0641 2968.5 12
  225.0552 3504.7 15
  241.0503 1762.5 7
  242.0585 45270.3 194
  255.0538 38897.8 167
  272.0566 232249.1 999
//