ACCESSION: MSBNK-Eawag-EQ01094701
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10947

CH$NAME: Chlorophacinone
CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₁₅ClO₃
CH$EXACT_MASS: 374.0710
CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O
CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
CH$LINK: CAS 3691-35-8
CH$LINK: CHEBI 81796
CH$LINK: KEGG C18514
CH$LINK: PUBCHEM CID:19402
CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18286

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404
AC$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 14.480 min

MS$FOCUSED_ION: BASE_PEAK 375.0783
MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782
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 3.11.0.1

PK$SPLASH: splash10-03di-0091000000-8249e18e01d19f584371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.0464 C13H10Cl+ 1 201.0466 -0.54
  229.0413 C14H10ClO+ 1 229.0415 -0.79
  235.0754 C16H11O2+ 1 235.0754 -0.01
  263.0703 C17H11O3+ 1 263.0703 0.07
  269.0365 C16H10ClO2+ 1 269.0364 0.26
  297.0313 C17H10ClO3+ 1 297.0313 -0.02
  357.0676 C23H14ClO2+ 1 357.0677 -0.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  201.0464 18168.6 8
  229.0413 21237.4 9
  235.0754 560895.8 250
  263.0703 2235240.2 999
  269.0365 300299.4 134
  297.0313 752212.1 336
  357.0676 479845.2 214
//