ACCESSION: MSBNK-Eawag-EQ01094705
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-0891000000-c0ed67ac6bdba0379ad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.38
  95.0491 C6H7O+ 1 95.0491 -0.59
  105.0336 C7H5O+ 1 105.0335 1.26
  125.0152 C7H6Cl+ 1 125.0153 -0.49
  129.0337 C9H5O+ 1 129.0335 1.92
  131.0491 C9H7O+ 1 131.0491 0.06
  133.0287 C8H5O2+ 1 133.0284 2.45
  138.995 C7H4ClO+ 1 138.9945 3.19
  157.028 C10H5O2+ 1 157.0284 -2.46
  165.0104 C9H6ClO+ 1 165.0102 1.55
  165.0701 C13H9+ 1 165.0699 1.09
  166.0779 C13H10+ 1 166.0777 1.46
  176.0624 C14H8+ 1 176.0621 2.13
  177.0693 C14H9+ 1 177.0699 -3.14
  178.0778 C14H10+ 1 178.0777 0.4
  179.0855 C14H11+ 1 179.0855 -0.02
  189.07 C15H9+ 1 189.0699 0.56
  190.077 C15H10+ 1 190.0777 -3.61
  191.0854 C15H11+ 1 191.0855 -0.87
  193.0647 C14H9O+ 1 193.0648 -0.65
  194.0734 C14H10O+ 1 194.0726 3.92
  205.0643 C15H9O+ 1 205.0648 -2.21
  206.073 C15H10O+ 1 206.0726 1.73
  207.0804 C15H11O+ 1 207.0804 0.02
  213.047 C14H10Cl+ 1 213.0466 2.15
  216.0575 C16H8O+ 1 216.057 2.45
  217.0647 C16H9O+ 1 217.0648 -0.5
  218.0724 C16H10O+ 1 218.0726 -0.91
  223.0312 C15H8Cl+ 1 223.0309 1.14
  233.0598 C16H9O2+ 1 233.0597 0.21
  234.0675 C16H10O2+ 1 234.0675 -0.1
  235.0754 C16H11O2+ 1 235.0754 0.05
  241.0418 C15H10ClO+ 1 241.0415 1.48
  251.0259 C16H8ClO+ 1 251.0258 0.14
  262.0615 C17H10O3+ 1 262.0624 -3.73
  265.1012 C21H13+ 1 265.1012 0
  266.1088 C21H14+ 1 266.109 -0.85
  276.0932 C22H12+ 1 276.0934 -0.56
  277.1006 C22H13+ 1 277.1012 -2.25
  278.1093 C22H14+ 1 278.109 1.11
  292.0884 C22H12O+ 1 292.0883 0.41
  293.0959 C22H13O+ 1 293.0961 -0.78
  294.1033 C22H14O+ 1 294.1039 -1.96
  304.0891 C23H12O+ 1 304.0883 2.73
  305.0968 C23H13O+ 1 305.0961 2.38
  321.0913 C23H13O2+ 1 321.091 0.94
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.0388 30815.2 30
  95.0491 62220.8 60
  105.0336 283187.2 276
  125.0152 18300.1 17
  129.0337 192647.6 188
  131.0491 27584 26
  133.0287 60195.3 58
  138.995 45029.7 43
  157.028 68991.6 67
  165.0104 15197.6 14
  165.0701 125930.5 123
  166.0779 146776.5 143
  176.0624 23259.2 22
  177.0693 72712 71
  178.0778 1022553.9 999
  179.0855 449722.8 439
  189.07 258276.3 252
  190.077 21698.4 21
  191.0854 18168 17
  193.0647 26507.1 25
  194.0734 13431.2 13
  205.0643 146468.7 143
  206.073 133033.7 129
  207.0804 366389.4 357
  213.047 29444.4 28
  216.0575 12161.8 11
  217.0647 373056.7 364
  218.0724 23424 22
  223.0312 65002 63
  233.0598 361778.9 353
  234.0675 127504.6 124
  235.0754 159450.8 155
  241.0418 81162.1 79
  251.0259 105205.7 102
  262.0615 33317.6 32
  265.1012 284985.8 278
  266.1088 31802 31
  276.0932 169994.9 166
  277.1006 90962.5 88
  278.1093 57674.4 56
  292.0884 54284.1 53
  293.0959 145136.2 141
  294.1033 56574.6 55
  304.0891 116426.3 113
  305.0968 33634.9 32
  321.0913 186652.1 182
//