ACCESSION: MSBNK-LCSB-LU054753
RECORD_TITLE: 2,2`,6,6`-Tetrachlorobisphenol A; LC-ESI-QFT; MS2; CE: 45; 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 5353
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5351
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6243468.425781
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: splash10-0w29-0092000000-5507a6ec21e4143ae197
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0032 C6HO- 1 89.0033 -0.66
124.98 C6H2ClO- 1 124.98 -0.02
151.9907 C10O2- 1 151.9904 2.44
156.0217 C10H4O2- 1 156.0217 0.39
158.9786 C7H5Cl2- 1 158.9774 7.51
160.9566 C6H3Cl2O- 1 160.9566 -0.27
165.011 C9H6ClO- 1 165.0113 -1.34
175.9437 C6H2Cl2O2- 1 175.9437 -0.03
180.0217 C12H4O2- 1 180.0217 0.31
184.9568 C8H3Cl2O- 1 184.9566 0.65
188.0035 C11H5ClO- 1 188.0034 0.5
191.9984 C10H5ClO2- 1 191.9984 0.36
200.0035 C12H5ClO- 1 200.0034 0.41
200.9879 C9H7Cl2O- 1 200.9879 -0.08
210.9722 C10H5Cl2O- 1 210.9723 -0.31
211.9801 C10H6Cl2O- 1 211.9801 -0.15
212.9513 C9H3Cl2O2- 1 212.9516 -1.17
215.9983 C12H5ClO2- 1 215.9984 -0.44
223.9801 C11H6Cl2O- 1 223.9801 0.12
226.9672 C10H5Cl2O2- 1 226.9672 -0.16
232.9569 C12H3Cl2O- 1 232.9566 1.04
234.9722 C12H5Cl2O- 1 234.9723 -0.38
235.98 C12H6Cl2O- 1 235.9801 -0.5
238.9673 C11H5Cl2O2- 1 238.9672 0.52
239.9752 C11H6Cl2O2- 1 239.975 0.78
246.8915 C6H3Cl4O2- 1 246.8893 8.9
247.98 C13H6Cl2O- 1 247.9801 -0.32
250.9671 C12H5Cl2O2- 1 250.9672 -0.62
251.975 C12H6Cl2O2- 1 251.975 -0.01
262.9671 C13H5Cl2O2- 1 262.9672 -0.33
263.9751 C13H6Cl2O2- 1 263.975 0.09
268.9338 C12H4Cl3O- 1 268.9333 1.65
270.949 C12H6Cl3O- 1 270.949 0.19
271.9561 C12H7Cl3O- 1 271.9568 -2.44
272.9281 C11H4Cl3O2- 1 272.9282 -0.44
275.9751 C14H6Cl2O2- 1 275.975 0.4
282.9492 C13H6Cl3O- 1 282.949 0.82
283.9569 C13H7Cl3O- 1 283.9568 0.23
284.9287 C12H4Cl3O2- 1 284.9282 1.5
286.9439 C12H6Cl3O2- 1 286.9439 0.13
287.9505 C12H7Cl3O2- 1 287.9517 -4.05
296.9282 C13H4Cl3O2- 1 296.9282 -0.1
298.9438 C13H6Cl3O2- 1 298.9439 -0.29
299.9516 C13H7Cl3O2- 1 299.9517 -0.23
310.9441 C14H6Cl3O2- 1 310.9439 0.7
311.9518 C14H7Cl3O2- 1 311.9517 0.27
326.975 C15H10Cl3O2- 1 326.9752 -0.6
346.92 C14H7Cl4O2- 1 346.9206 -1.7
347.9285 C14H8Cl4O2- 1 347.9284 0.2
362.9519 C15H11Cl4O2- 1 362.9519 0.1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
89.0032 12278.2 14
124.98 142304.8 165
151.9907 5531 6
156.0217 8413.2 9
158.9786 9250.3 10
160.9566 59975.7 69
165.011 2408.2 2
175.9437 18062.1 20
180.0217 3316.6 3
184.9568 12164.1 14
188.0035 26692.5 31
191.9984 14407.8 16
200.0035 17664.2 20
200.9879 859327.2 999
210.9722 27287.6 31
211.9801 147862.3 171
212.9513 26000.1 30
215.9983 125436.8 145
223.9801 176848.8 205
226.9672 38215.1 44
232.9569 5882.5 6
234.9722 16162.8 18
235.98 104070.4 120
238.9673 19909.1 23
239.9752 7662.6 8
246.8915 4070.5 4
247.98 292544.6 340
250.9671 36404.7 42
251.975 343647.8 399
262.9671 100692.4 117
263.9751 70056.7 81
268.9338 4232.1 4
270.949 26011.7 30
271.9561 7559.6 8
272.9281 7552.6 8
275.9751 11129 12
282.9492 8291.6 9
283.9569 132596.5 154
284.9287 11008.1 12
286.9439 170338.6 198
287.9505 4259.2 4
296.9282 19284.9 22
298.9438 99970 116
299.9516 183976.1 213
310.9441 10225.7 11
311.9518 250258.7 290
326.975 34549.1 40
346.92 7629.7 8
347.9285 34957.6 40
362.9519 369550.7 429
//
