ACCESSION: MSBNK-LCSB-LU027355
RECORD_TITLE: Tolcapone; 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 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 4810
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4806
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.494 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 422396.8710938
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$SPLASH: splash10-00lr-0910000000-97d2e08975916b96961d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0554 C9H7- 1 115.0553 1.06
  141.071 C11H9- 1 141.071 0.4
  159.0455 C10H7O2- 1 159.0452 2.48
  169.0658 C12H9O- 1 169.0659 -0.63
  181.0658 C13H9O- 1 181.0659 -0.31
  182.0611 C12H8NO- 2 182.0611 -0.35
  185.0607 C12H9O2- 1 185.0608 -0.76
  196.0526 C13H8O2- 1 196.053 -1.81
  197.0611 C13H9O2- 1 197.0608 1.39
  224.048 C14H8O3- 1 224.0479 0.46
  225.0554 C14H9O3- 1 225.0557 -1.43
  241.0507 C14H9O4- 1 241.0506 0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0554 7718.1 387
  141.071 8620.2 432
  159.0455 2199.7 110
  169.0658 13536.2 679
  181.0658 19892.2 999
  182.0611 13555.7 680
  185.0607 2067.3 103
  196.0526 1802.8 90
  197.0611 3299 165
  224.048 6707 336
  225.0554 2198.7 110
  241.0507 2581.4 129
//