ACCESSION: MSBNK-Eawag-EQ01094703
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00kr-0091000000-c93d7ea9faf041aa5a3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0334 C7H5O+ 1 105.0335 -1.21
  138.9944 C7H4ClO+ 1 138.9945 -0.65
  165.0695 C13H9+ 1 165.0699 -2.43
  178.0776 C14H10+ 1 178.0777 -0.62
  179.0854 C14H11+ 1 179.0855 -0.78
  191.0855 C15H11+ 1 191.0855 -0.39
  201.0463 C13H10Cl+ 1 201.0466 -1.23
  206.0722 C15H10O+ 1 206.0726 -2.13
  207.0803 C15H11O+ 1 207.0804 -0.57
  213.0464 C14H10Cl+ 1 213.0466 -0.5
  217.0647 C16H9O+ 1 217.0648 -0.29
  219.081 C16H11O+ 1 219.0804 2.52
  233.0596 C16H9O2+ 1 233.0597 -0.57
  234.067 C16H10O2+ 1 234.0675 -2.25
  235.0752 C16H11O2+ 1 235.0754 -0.53
  241.0414 C15H10ClO+ 1 241.0415 -0.11
  251.0257 C16H8ClO+ 1 251.0258 -0.65
  262.0617 C17H10O3+ 1 262.0624 -2.91
  263.07 C17H11O3+ 1 263.0703 -1.2
  269.0365 C16H10ClO2+ 1 269.0364 0.26
  278.109 C22H14+ 1 278.109 0.02
  294.1041 C22H14O+ 1 294.1039 0.53
  297.0318 C17H10ClO3+ 1 297.0313 1.72
  321.0904 C23H13O2+ 1 321.091 -1.91
  322.0989 C23H14O2+ 1 322.0988 0.33
  339.0579 C23H12ClO+ 1 339.0571 2.33
  357.0679 C23H14ClO2+ 1 357.0677 0.47
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.0334 97072.2 49
  138.9944 91891.2 46
  165.0695 20432.5 10
  178.0776 45005.9 22
  179.0854 136764.2 69
  191.0855 40397.5 20
  201.0463 145426 74
  206.0722 19332.6 9
  207.0803 697660.2 355
  213.0464 27006.8 13
  217.0647 500238.5 255
  219.081 18239.4 9
  233.0596 296366.5 151
  234.067 109408.5 55
  235.0752 1958194.2 999
  241.0414 292052.5 148
  251.0257 177434.1 90
  262.0617 100628.6 51
  263.07 198149.9 101
  269.0365 935957 477
  278.109 100826.5 51
  294.1041 104959.5 53
  297.0318 33739 17
  321.0904 194991 99
  322.0989 301036 153
  339.0579 53835.1 27
  357.0679 238337.7 121
//