ACCESSION: MSBNK-LCSB-LU062503
RECORD_TITLE: Oxyphenisatin; 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 625
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8022
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8020
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxyphenisatin
CH$NAME: Oxyphenisatine
CH$NAME: 3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₅NO₃
CH$EXACT_MASS: 317.1052
CH$SMILES: OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
CH$LINK: CAS 125-13-3
CH$LINK: CHEBI 135358
CH$LINK: KEGG D08326
CH$LINK: PUBCHEM CID:31315
CH$LINK: INCHIKEY SJDACOMXKWHBOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29053

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.339 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 318.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4404791.5625
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$SPLASH: splash10-00di-0190000000-3ab672c39c1dc294bf8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0696 C11H9+ 1 141.0699 -2.29
  167.0732 C12H9N+ 1 167.073 1.45
  168.0808 C12H10N+ 1 168.0808 0.1
  169.0648 C12H9O+ 1 169.0648 0.24
  195.1045 C11H15O3+ 2 195.1016 14.82
  196.0757 C13H10NO+ 1 196.0757 0.14
  197.0597 C13H9O2+ 1 197.0597 0.03
  207.0678 C14H9NO+ 1 207.0679 -0.12
  209.0836 C14H11NO+ 1 209.0835 0.44
  223.0627 C14H9NO2+ 1 223.0628 -0.49
  224.0705 C14H10NO2+ 1 224.0706 -0.32
  290.117 C19H16NO2+ 1 290.1176 -1.94
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  141.0696 2105.9 1
  167.0732 2593.8 1
  168.0808 15283.3 7
  169.0648 3989.8 1
  195.1045 4330.7 2
  196.0757 338709.4 166
  197.0597 43455.6 21
  207.0678 22134.6 10
  209.0836 9742 4
  223.0627 27924.2 13
  224.0705 2036642.1 999
  290.117 3062.6 1
//