ACCESSION: MSBNK-Eawag-EQ01094252
RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0509000000-0332026537373b88d31b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0296 C9H5O2- 1 145.0295 0.38
  160.0166 C9H4O3- 1 160.0166 -0.24
  167.0866 C13H11- 1 167.0866 -0.12
  172.0166 C10H4O3- 1 172.0166 -0.15
  202.0787 C16H10- 1 202.0788 -0.31
  339.1028 C23H15O3- 1 339.1027 0.32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  145.0296 2194705 114
  160.0166 1157840.8 60
  167.0866 7068139.5 367
  172.0166 721626.5 37
  202.0787 1067683.4 55
  339.1028 19192098 999
//
