ACCESSION: MSBNK-LCSB-LU027354
RECORD_TITLE: Tolcapone; LC-ESI-QFT; MS2; CE: 60; 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 4841
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4839
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 475416.625
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$SPLASH: splash10-001i-0940000000-d7c768583cd479e96f71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0553 C9H7- 1 115.0553 0.06
  141.0709 C11H9- 1 141.071 -0.25
  159.0452 C10H7O2- 1 159.0452 0.47
  169.0659 C12H9O- 1 169.0659 0.18
  181.0661 C13H9O- 1 181.0659 0.96
  182.0611 C12H8NO- 2 182.0611 -0.02
  185.0611 C12H9O2- 1 185.0608 1.71
  196.0531 C13H8O2- 1 196.053 0.37
  197.0607 C13H9O2- 1 197.0608 -0.62
  210.0565 C13H8NO2- 2 210.0561 1.99
  214.0635 C13H10O3- 1 214.0635 -0.04
  224.0478 C14H8O3- 1 224.0479 -0.22
  225.0559 C14H9O3- 1 225.0557 0.61
  241.0506 C14H9O4- 1 241.0506 -0.1
  242.0585 C14H10O4- 1 242.0585 -0.03
  255.0541 C14H9NO4- 1 255.0537 1.7
  272.0569 C14H10NO5- 1 272.0564 1.55
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0553 1784.4 52
  141.0709 5848.2 171
  159.0452 3584.9 105
  169.0659 12268.6 359
  181.0661 34091.7 999
  182.0611 19056.5 558
  185.0611 2378.1 69
  196.0531 1866.8 54
  197.0607 5635.5 165
  210.0565 2972.4 87
  214.0635 4032.3 118
  224.0478 3011.9 88
  225.0559 17112.8 501
  241.0506 5872.3 172
  242.0585 7827.9 229
  255.0541 4035.7 118
  272.0569 2388.1 69
//