ACCESSION: MSBNK-Eawag-EQ01094704
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0as0-0391000000-7142a1b3b8c976197d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0336 C7H5O+ 1 105.0335 0.67
129.0337 C9H5O+ 1 129.0335 1.56
133.0287 C8H5O2+ 1 133.0284 2.57
138.9943 C7H4ClO+ 1 138.9945 -1.86
157.0283 C10H5O2+ 1 157.0284 -0.61
165.0695 C13H9+ 1 165.0699 -2.15
166.0779 C13H10+ 1 166.0777 1.28
177.0701 C14H9+ 1 177.0699 1.09
178.0777 C14H10+ 1 178.0777 -0.11
179.0856 C14H11+ 1 179.0855 0.41
189.0698 C15H9+ 1 189.0699 -0.41
190.0773 C15H10+ 1 190.0777 -2.25
191.085 C15H11+ 1 191.0855 -2.63
193.0648 C14H9O+ 1 193.0648 0.3
201.0469 C13H10Cl+ 1 201.0466 1.89
205.0645 C15H9O+ 1 205.0648 -1.24
206.0724 C15H10O+ 1 206.0726 -0.87
207.0804 C15H11O+ 1 207.0804 -0.27
213.0464 C14H10Cl+ 1 213.0466 -0.78
217.0648 C16H9O+ 1 217.0648 -0.08
218.0723 C16H10O+ 1 218.0726 -1.54
223.0309 C15H8Cl+ 1 223.0309 -0.03
233.0597 C16H9O2+ 1 233.0597 0.15
234.0673 C16H10O2+ 1 234.0675 -0.94
235.0753 C16H11O2+ 1 235.0754 -0.34
241.0413 C15H10ClO+ 1 241.0415 -0.87
245.0606 C17H9O2+ 1 245.0597 3.84
251.0258 C16H8ClO+ 1 251.0258 0.02
262.0622 C17H10O3+ 1 262.0624 -0.82
263.0714 C17H11O3+ 1 263.0703 4.13
265.1013 C21H13+ 1 265.1012 0.34
266.1087 C21H14+ 1 266.109 -0.96
269.0366 C16H10ClO2+ 1 269.0364 0.83
276.0939 C22H12+ 1 276.0934 1.98
277.101 C22H13+ 1 277.1012 -0.71
278.1092 C22H14+ 1 278.109 0.78
293.0964 C22H13O+ 1 293.0961 0.99
294.1032 C22H14O+ 1 294.1039 -2.27
304.0879 C23H12O+ 1 304.0883 -1.08
305.0961 C23H13O+ 1 305.0961 0.08
321.091 C23H13O2+ 1 321.091 -0.1
322.0982 C23H14O2+ 1 322.0988 -1.94
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
105.0336 203874.7 259
129.0337 66206.8 84
133.0287 32104 40
138.9943 97359.4 123
157.0283 66331.7 84
165.0695 68528.6 87
166.0779 130563.2 165
177.0701 16382.5 20
178.0777 318851.4 405
179.0856 490131.1 623
189.0698 70220.9 89
190.0773 24880.9 31
191.085 47953.3 60
193.0648 27352.2 34
201.0469 67006.8 85
205.0645 45320.8 57
206.0724 114762.6 145
207.0804 697789.8 887
213.0464 63904.2 81
217.0648 568119 722
218.0723 26831.7 34
223.0309 19857.1 25
233.0597 450282 572
234.0673 217604.5 276
235.0753 785876.3 999
241.0413 235828.9 299
245.0606 14861.4 18
251.0258 161643.7 205
262.0622 74663.7 94
263.0714 16429.6 20
265.1013 107193.8 136
266.1087 27876.7 35
269.0366 201591.2 256
276.0939 57226.2 72
277.101 79714.1 101
278.1092 96578.7 122
293.0964 109940 139
294.1032 143004.6 181
304.0879 133921 170
305.0961 29136.5 37
321.091 278062.5 353
322.0982 108100.4 137
//
