ACCESSION: MSBNK-Eawag-EQ01094706
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-0940000000-649a572cad2e23b42a02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.58
  77.0386 C6H5+ 1 77.0386 0.4
  89.0385 C7H5+ 1 89.0386 -0.69
  91.0541 C7H7+ 1 91.0542 -1.41
  95.0491 C6H7O+ 1 95.0491 -0.43
  101.0385 C8H5+ 1 101.0386 -1.16
  103.0543 C8H7+ 1 103.0542 0.7
  105.0335 C7H5O+ 1 105.0335 0.09
  119.0491 C8H7O+ 1 119.0491 -0.48
  125.0148 C7H6Cl+ 1 125.0153 -3.36
  129.0334 C9H5O+ 1 129.0335 -0.56
  131.0496 C9H7O+ 1 131.0491 3.32
  133.0284 C8H5O2+ 1 133.0284 -0.3
  137.0154 C8H6Cl+ 1 137.0153 1.02
  138.9945 C7H4ClO+ 1 138.9945 -0.43
  165.0099 C9H6ClO+ 1 165.0102 -1.41
  165.07 C13H9+ 1 165.0699 0.53
  166.0774 C13H10+ 1 166.0777 -1.66
  169.0645 C12H9O+ 1 169.0648 -1.97
  176.062 C14H8+ 1 176.0621 -0.56
  177.0697 C14H9+ 1 177.0699 -0.9
  178.0777 C14H10+ 1 178.0777 -0.11
  179.0852 C14H11+ 1 179.0855 -1.72
  188.0623 C15H8+ 1 188.0621 1.37
  189.0698 C15H9+ 1 189.0699 -0.32
  190.0776 C15H10+ 1 190.0777 -0.32
  205.0644 C15H9O+ 1 205.0648 -2.14
  206.0726 C15H10O+ 1 206.0726 -0.13
  207.0801 C15H11O+ 1 207.0804 -1.74
  217.0643 C16H9O+ 1 217.0648 -2.4
  223.0311 C15H8Cl+ 1 223.0309 0.73
  233.0597 C16H9O2+ 1 233.0597 -0.05
  234.0681 C16H10O2+ 1 234.0675 2.45
  235.0757 C16H11O2+ 1 235.0754 1.54
  251.0258 C16H8ClO+ 1 251.0258 0.08
  263.0859 C21H11+ 1 263.0855 1.59
  264.0935 C21H12+ 1 264.0934 0.39
  265.1011 C21H13+ 1 265.1012 -0.12
  274.0781 C22H10+ 1 274.0777 1.52
  275.0848 C22H11+ 1 275.0855 -2.63
  276.0932 C22H12+ 1 276.0934 -0.56
  277.1014 C22H13+ 1 277.1012 0.94
  292.0888 C22H12O+ 1 292.0883 1.77
  293.0969 C22H13O+ 1 293.0961 2.76
  320.0837 C23H12O2+ 1 320.0832 1.55
  321.0904 C23H13O2+ 1 321.091 -1.91
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0385 27479.3 20
  77.0386 71326 53
  89.0385 24375 18
  91.0541 20036.2 15
  95.0491 120637.4 91
  101.0385 37778.3 28
  103.0543 52051.3 39
  105.0335 232551.5 175
  119.0491 30700.2 23
  125.0148 21088.8 15
  129.0334 200350.9 151
  131.0496 48689.7 36
  133.0284 49144.6 37
  137.0154 35826.2 27
  138.9945 30152.2 22
  165.0099 18701.2 14
  165.07 216877 163
  166.0774 99146.1 74
  169.0645 15237.2 11
  176.062 121139.1 91
  177.0697 85617.6 64
  178.0777 1324239.9 999
  179.0852 189052.3 142
  188.0623 36475.8 27
  189.0698 494941.3 373
  190.0776 23529.3 17
  205.0644 152409.1 114
  206.0726 74234.3 56
  207.0801 92963.8 70
  217.0643 144421.7 108
  223.0311 85564 64
  233.0597 225599 170
  234.0681 31547.3 23
  235.0757 16307.7 12
  251.0258 21270.4 16
  263.0859 67185.4 50
  264.0935 34043 25
  265.1011 358676.7 270
  274.0781 19503.4 14
  275.0848 16240.7 12
  276.0932 265539.4 200
  277.1014 41379.4 31
  292.0888 109174.9 82
  293.0969 89826.1 67
  320.0837 37352.8 28
  321.0904 81049.9 61
//