ACCESSION: MSBNK-LCSB-LU062553
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 3930
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3928
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 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 15.322 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0979
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1268227.085449
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$SPLASH: splash10-01b9-1279000000-5666544501d9cb62538f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.36
  118.03 C7H4NO- 1 118.0298 1.48
  194.0611 C13H8NO- 1 194.0611 -0.31
  221.0485 C14H7NO2- 1 221.0482 1.26
  222.0562 C14H8NO2- 1 222.0561 0.51
  223.0639 C14H9NO2- 1 223.0639 0.24
  224.0719 C14H10NO2- 1 224.0717 0.87
  286.0875 C19H12NO2- 1 286.0874 0.65
  288.1031 C19H14NO2- 1 288.103 0.35
  315.09 C20H13NO3- 1 315.0901 -0.36
  316.098 C20H14NO3- 1 316.0979 0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  93.0346 44944 211
  118.03 7990.7 37
  194.0611 45171.6 212
  221.0485 6465.8 30
  222.0562 52715.6 248
  223.0639 101338.9 477
  224.0719 3773.1 17
  286.0875 11732.5 55
  288.1031 4255.3 20
  315.09 13438.1 63
  316.098 212046.7 999
//