ACCESSION: MSBNK-Eawag-EQ01094707
RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-004i-1930000000-0c8c88e7c443a21f6f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.68
53.0386 C4H5+ 1 53.0386 0.22
75.0229 C6H3+ 1 75.0229 0.18
77.0386 C6H5+ 1 77.0386 -0.29
89.0387 C7H5+ 1 89.0386 1.37
91.0545 C7H7+ 1 91.0542 3.11
95.0491 C6H7O+ 1 95.0491 -0.03
101.0386 C8H5+ 1 101.0386 -0.18
102.0463 C8H6+ 1 102.0464 -0.74
103.0543 C8H7+ 1 103.0542 0.7
115.0543 C9H7+ 1 115.0542 0.21
119.0491 C8H7O+ 1 119.0491 -0.54
129.0102 C6H6ClO+ 1 129.0102 0.32
129.0334 C9H5O+ 1 129.0335 -0.92
131.0495 C9H7O+ 1 131.0491 3.09
137.0156 C8H6Cl+ 1 137.0153 2.25
139.0543 C11H7+ 1 139.0542 0.66
151.0547 C12H7+ 1 151.0542 3.21
152.0621 C12H8+ 1 152.0621 0.49
163.0542 C13H7+ 1 163.0542 0.14
164.0624 C13H8+ 1 164.0621 2.29
165.0699 C13H9+ 1 165.0699 -0.12
169.0647 C12H9O+ 1 169.0648 -0.71
176.062 C14H8+ 1 176.0621 -0.39
177.0698 C14H9+ 1 177.0699 -0.21
178.0777 C14H10+ 1 178.0777 -0.02
187.054 C15H7+ 1 187.0542 -1.4
188.0619 C15H8+ 1 188.0621 -0.58
189.07 C15H9+ 1 189.0699 0.4
205.0643 C15H9O+ 1 205.0648 -2.43
223.0312 C15H8Cl+ 1 223.0309 1.48
239.0859 C19H11+ 1 239.0855 1.39
250.0779 C20H10+ 1 250.0777 0.67
263.0856 C21H11+ 1 263.0855 0.43
264.0931 C21H12+ 1 264.0934 -0.77
265.1011 C21H13+ 1 265.1012 -0.35
274.0778 C22H10+ 1 274.0777 0.41
275.0858 C22H11+ 1 275.0855 1.14
276.094 C22H12+ 1 276.0934 2.31
292.0891 C22H12O+ 1 292.0883 2.71
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.023 61377 76
53.0386 41471.7 51
75.0229 146048.1 182
77.0386 157066.8 196
89.0387 45731.2 57
91.0545 32368.9 40
95.0491 188887.1 235
101.0386 118532.5 147
102.0463 60484.3 75
103.0543 155026.8 193
115.0543 25242.5 31
119.0491 57930 72
129.0102 10660.2 13
129.0334 56604.5 70
131.0495 21273.9 26
137.0156 35267.3 44
139.0543 19153.2 23
151.0547 27435.4 34
152.0621 161793.9 202
163.0542 63448.4 79
164.0624 40282.8 50
165.0699 299287.4 373
169.0647 74492.4 93
176.062 259599.4 324
177.0698 157514.6 196
178.0777 800120.2 999
187.054 111636.1 139
188.0619 140786.2 175
189.07 344401.7 430
205.0643 107200.9 133
223.0312 34210.9 42
239.0859 67396.9 84
250.0779 39117.4 48
263.0856 312483.6 390
264.0931 25276.2 31
265.1011 170603.5 213
274.0778 119148.5 148
275.0858 26226.4 32
276.094 159405.9 199
292.0891 81646.5 101
//
