ACCESSION: MSBNK-Eawag-EQ01094256
RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10942
CH$NAME: Diphacinone
CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H16O3
CH$EXACT_MASS: 340.1099444
CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O
CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
CH$LINK: CAS 82-66-6
CH$LINK: CHEBI 81896
CH$LINK: KEGG D07136
CH$LINK: PUBCHEM CID:6719
CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6463
AC$INSTRUMENT: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min
MS$FOCUSED_ION: BASE_PEAK 339.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-2910000000-7f5a91935ade3f13ba55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0319 C7H4- 1 88.0318 0.49
  92.0267 C6H4O- 1 92.0268 -1.11
  116.0268 C8H4O- 1 116.0268 0.24
  145.0295 C9H5O2- 1 145.0295 -0.15
  165.0709 C13H9- 1 165.071 -0.33
  167.0865 C13H11- 1 167.0866 -0.49
  202.0788 C16H10- 1 202.0788 -0.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  88.0319 2069983.6 803
  92.0267 342332.1 132
  116.0268 2573772.2 999
  145.0295 784252.9 304
  165.0709 2473610 960
  167.0865 1436924.6 557
  202.0788 1149957.9 446
//
