ACCESSION: MSBNK-LCSB-LU027353
RECORD_TITLE: Tolcapone; LC-ESI-QFT; MS2; CE: 45; 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 4812
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4809
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 592824.703125
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$SPLASH: splash10-05c6-0390000000-f450d9a92858b3403548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0502 C10H7O- 1 143.0502 -0.15
  159.0449 C10H7O2- 1 159.0452 -1.64
  169.0658 C12H9O- 1 169.0659 -0.45
  181.066 C13H9O- 1 181.0659 0.37
  182.061 C12H8NO- 2 182.0611 -0.69
  185.0611 C12H9O2- 1 185.0608 1.79
  196.0531 C13H8O2- 1 196.053 0.53
  197.0608 C13H9O2- 1 197.0608 0
  210.0561 C13H8NO2- 2 210.0561 0.17
  214.0637 C13H10O3- 1 214.0635 0.53
  225.0557 C14H9O3- 1 225.0557 -0.27
  241.0509 C14H9O4- 1 241.0506 1.17
  242.0585 C14H10O4- 1 242.0585 0.22
  255.0537 C14H9NO4- 1 255.0537 0.09
  272.0566 C14H10NO5- 1 272.0564 0.54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  143.0502 2112.2 37
  159.0449 4534.3 79
  169.0658 1704.8 29
  181.066 19420.6 341
  182.061 30072.8 528
  185.0611 1950.2 34
  196.0531 3008.9 52
  197.0608 4878.4 85
  210.0561 5317.1 93
  214.0637 11924.9 209
  225.0557 36193.8 636
  241.0509 8221.8 144
  242.0585 56841.4 999
  255.0537 37713.4 662
  272.0566 37088.6 651
//