ACCESSION: MSBNK-Eawag-EQ01094702
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00kr-0091000000-cefae8ab5b688f45de3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 1 105.0335 0.24
  138.9946 C7H4ClO+ 1 138.9945 0.33
  201.0462 C13H10Cl+ 1 201.0466 -1.98
  207.0803 C15H11O+ 1 207.0804 -0.57
  217.0648 C16H9O+ 1 217.0648 -0.15
  219.0798 C16H11O+ 1 219.0804 -2.7
  229.0413 C14H10ClO+ 1 229.0415 -0.66
  235.0752 C16H11O2+ 1 235.0754 -0.66
  241.0411 C15H10ClO+ 1 241.0415 -1.37
  245.0595 C17H9O2+ 1 245.0597 -0.71
  251.0255 C16H8ClO+ 1 251.0258 -1.32
  261.0547 C17H9O3+ 1 261.0546 0.27
  262.0625 C17H10O3+ 1 262.0624 0.23
  263.0701 C17H11O3+ 1 263.0703 -0.51
  269.0363 C16H10ClO2+ 1 269.0364 -0.19
  278.1091 C22H14+ 1 278.109 0.35
  297.0311 C17H10ClO3+ 1 297.0313 -0.54
  321.0903 C23H13O2+ 1 321.091 -2.29
  322.0986 C23H14O2+ 1 322.0988 -0.8
  339.0578 C23H12ClO+ 1 339.0571 1.97
  357.0673 C23H14ClO2+ 1 357.0677 -1.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  105.0335 32065.7 12
  138.9946 72107.9 28
  201.0462 151684 59
  207.0803 169861.2 66
  217.0648 168923.3 66
  219.0798 23913.4 9
  229.0413 58795.1 23
  235.0752 2550350 999
  241.0411 67450.4 26
  245.0595 41365.4 16
  251.0255 52103.9 20
  261.0547 20914.6 8
  262.0625 24457.8 9
  263.0701 990405.8 387
  269.0363 1558532.1 610
  278.1091 45919.6 17
  297.0311 214365.4 83
  321.0903 104291.2 40
  322.0986 209737.5 82
  339.0578 50757.8 19
  357.0673 706270.8 276
//