ACCESSION: MSBNK-LCSB-LU054755
RECORD_TITLE: 2,2`,6,6`-Tetrachlorobisphenol A; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 547
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5359
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5357
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,2',6,6'-Tetrachlorobisphenol A
CH$NAME: Tetrachlorobisphenol A
CH$NAME: 2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12Cl4O2
CH$EXACT_MASS: 363.9591
CH$SMILES: CC(C)(C1=CC(Cl)=C(O)C(Cl)=C1)C1=CC(Cl)=C(O)C(Cl)=C1
CH$IUPAC: InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
CH$LINK: CAS
79-95-8
CH$LINK: CHEBI
35004
CH$LINK: KEGG
C14528
CH$LINK: PUBCHEM
CID:6619
CH$LINK: INCHIKEY
KYPYTERUKNKOLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6367
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.009 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 221.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 362.9519
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6389505.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001j-0190000000-d8ef3a71c342c9f07721
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0084 C5H- 1 61.0084 0.95
77.0033 C5HO- 1 77.0033 0.56
89.0033 C6HO- 1 89.0033 0.02
124.9799 C6H2ClO- 1 124.98 -0.14
148.0322 C12H4- 1 148.0318 2.52
151.991 C10O2- 2 151.9904 4.05
160.9566 C6H3Cl2O- 1 160.9566 -0.55
165.0115 C9H6ClO- 1 165.0113 1.44
176.0267 C13H4O- 1 176.0268 -0.59
184.9566 C8H3Cl2O- 1 184.9566 -0.34
188.0036 C11H5ClO- 1 188.0034 0.74
200.9879 C9H7Cl2O- 1 200.9879 -0.23
211.9801 C10H6Cl2O- 1 211.9801 -0.01
212.0035 C13H5ClO- 1 212.0034 0.25
215.9988 C12H5ClO2- 1 215.9984 1.89
223.9797 C11H6Cl2O- 1 223.9801 -1.72
232.9566 C12H3Cl2O- 1 232.9566 -0.14
235.9805 C12H6Cl2O- 1 235.9801 1.44
246.9722 C13H5Cl2O- 1 246.9723 -0.33
247.9801 C13H6Cl2O- 1 247.9801 -0.02
251.9754 C12H6Cl2O2- 1 251.975 1.39
268.9335 C12H4Cl3O- 1 268.9333 0.62
282.949 C13H6Cl3O- 1 282.949 -0.05
283.9569 C13H7Cl3O- 1 283.9568 0.45
296.9286 C13H4Cl3O2- 1 296.9282 1.13
299.9515 C13H7Cl3O2- 1 299.9517 -0.64
310.944 C14H6Cl3O2- 1 310.9439 0.51
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
61.0084 2565.1 4
77.0033 3213.6 5
89.0033 112092.8 198
124.9799 89853.2 158
148.0322 4865.5 8
151.991 2947.7 5
160.9566 13026.4 23
165.0115 3710.1 6
176.0267 21206.3 37
184.9566 22637.5 40
188.0036 2190.5 3
200.9879 104856.7 185
211.9801 5731.1 10
212.0035 46864.8 82
215.9988 5499.2 9
223.9797 6040 10
232.9566 564682.9 999
235.9805 5414.8 9
246.9722 8136.7 14
247.9801 419666.9 742
251.9754 5916.5 10
268.9335 21540.3 38
282.949 33043.6 58
283.9569 4148.9 7
296.9286 10342.8 18
299.9515 3312.2 5
310.944 6460.3 11
//
