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MassBank Record: LU062556

Oxyphenisatin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU062556
RECORD_TITLE: Oxyphenisatin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3927
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3925

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1342035.20166
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$SPLASH: splash10-006x-5690000000-818f67e84912bbe27566
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.05
  118.03 C7H4NO- 1 118.0298 1.67
  166.0662 C12H8N- 1 166.0662 -0.28
  194.0612 C13H8NO- 1 194.0611 0.4
  221.0483 C14H7NO2- 1 221.0482 0.29
  222.0561 C14H8NO2- 1 222.0561 0.17
  223.0637 C14H9NO2- 1 223.0639 -0.71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  93.0346 20798.6 715
  118.03 4734.1 162
  166.0662 4186.1 144
  194.0612 17150 590
  221.0483 3181.5 109
  222.0561 29034.5 999
  223.0637 4727 162
//

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