ACCESSION: MSBNK-LCSB-LU027356
RECORD_TITLE: Tolcapone; LC-ESI-QFT; MS2; CE: 90; 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 4727
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4722
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 453711.703125
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$SPLASH: splash10-0159-0900000000-58b8b095bc956f663320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0554 C9H7- 1 115.0553 0.66
  141.0711 C11H9- 1 141.071 1.05
  143.0501 C10H7O- 1 143.0502 -0.79
  159.0454 C10H7O2- 1 159.0452 1.33
  169.0658 C12H9O- 1 169.0659 -0.54
  181.0659 C13H9O- 1 181.0659 0.28
  182.0613 C12H8NO- 1 182.0611 0.9
  185.0598 C12H9O2- 1 185.0608 -5.54
  224.0482 C14H8O3- 1 224.0479 1.42
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  115.0554 15536.2 999
  141.0711 6965.4 447
  143.0501 1954.5 125
  159.0454 3729.2 239
  169.0658 5253.5 337
  181.0659 5841.4 375
  182.0613 6170 396
  185.0598 1780.1 114
  224.0482 2783.9 179
//