ACCESSION: MSBNK-LCSB-LU054754
RECORD_TITLE: 2,2`,6,6`-Tetrachlorobisphenol A; LC-ESI-QFT; MS2; CE: 60; 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 5328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5327
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6431093.410156
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: splash10-0002-0090000000-803d2db715c1653a6977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0033 C6HO- 1 89.0033 -0.23
124.9799 C6H2ClO- 1 124.98 -0.32
151.9909 C10O2- 1 151.9904 3.24
156.0219 C10H4O2- 1 156.0217 1.37
160.9565 C6H3Cl2O- 1 160.9566 -0.93
165.0115 C9H6ClO- 1 165.0113 1.16
175.9436 C6H2Cl2O2- 1 175.9437 -0.64
176.0267 C13H4O- 1 176.0268 -0.16
180.0213 C12H4O2- 1 180.0217 -2.06
184.9568 C8H3Cl2O- 1 184.9566 0.82
188.0035 C11H5ClO- 1 188.0034 0.25
191.9986 C10H5ClO2- 1 191.9984 1.23
200.0036 C12H5ClO- 1 200.0034 0.71
200.9879 C9H7Cl2O- 1 200.9879 0
208.9564 C10H3Cl2O- 1 208.9566 -1
210.9724 C10H5Cl2O- 1 210.9723 0.27
211.9801 C10H6Cl2O- 1 211.9801 -0.01
212.0034 C13H5ClO- 1 212.0034 -0.18
212.9516 C9H3Cl2O2- 1 212.9516 0.05
215.9983 C12H5ClO2- 1 215.9984 -0.23
223.9801 C11H6Cl2O- 1 223.9801 -0.29
226.9671 C10H5Cl2O2- 1 226.9672 -0.63
232.9566 C12H3Cl2O- 1 232.9566 -0.21
234.9725 C12H5Cl2O- 1 234.9723 1.04
235.98 C12H6Cl2O- 1 235.9801 -0.37
238.9672 C11H5Cl2O2- 1 238.9672 -0.05
239.9765 C11H6Cl2O2- 1 239.975 5.93
246.9714 C13H5Cl2O- 1 246.9723 -3.61
247.9801 C13H6Cl2O- 1 247.9801 -0.26
250.9675 C12H5Cl2O2- 1 250.9672 1.14
251.975 C12H6Cl2O2- 1 251.975 -0.07
262.9672 C13H5Cl2O2- 1 262.9672 -0.1
263.975 C13H6Cl2O2- 1 263.975 -0.26
268.9339 C12H4Cl3O- 1 268.9333 1.99
270.9491 C12H6Cl3O- 1 270.949 0.41
272.9282 C11H4Cl3O2- 1 272.9282 -0.1
275.9749 C14H6Cl2O2- 1 275.975 -0.38
282.9489 C13H6Cl3O- 1 282.949 -0.26
283.9567 C13H7Cl3O- 1 283.9568 -0.31
286.944 C12H6Cl3O2- 1 286.9439 0.23
296.9283 C13H4Cl3O2- 1 296.9282 0.1
298.9436 C13H6Cl3O2- 1 298.9439 -0.8
299.9518 C13H7Cl3O2- 1 299.9517 0.18
310.9442 C14H6Cl3O2- 1 310.9439 1.09
311.9512 C14H7Cl3O2- 1 311.9517 -1.49
362.9512 C15H11Cl4O2- 1 362.9519 -1.92
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
89.0033 58171.1 47
124.9799 158481.6 130
151.9909 10445.1 8
156.0219 3446.6 2
160.9565 23382.5 19
165.0115 2747 2
175.9436 3521.1 2
176.0267 7730.5 6
180.0213 2904.4 2
184.9568 8944 7
188.0035 12993.8 10
191.9986 7903.5 6
200.0036 5123.7 4
200.9879 446596.9 366
208.9564 2168.6 1
210.9724 7422.6 6
211.9801 89234 73
212.0034 46264.9 37
212.9516 7420.4 6
215.9983 61985.2 50
223.9801 73514.4 60
226.9671 14313.5 11
232.9566 144728.9 118
234.9725 8422.9 6
235.98 39899.6 32
238.9672 2655.3 2
239.9765 2500.1 2
246.9714 3462.6 2
247.9801 1216312.4 999
250.9675 22503.8 18
251.975 107468.2 88
262.9672 8298.1 6
263.975 5979.5 4
268.9339 17839.2 14
270.9491 7069.5 5
272.9282 2889.5 2
275.9749 6381.7 5
282.9489 39781.6 32
283.9567 77854 63
286.944 25354.5 20
296.9283 26454.3 21
298.9436 7282.6 5
299.9518 54908.3 45
310.9442 15865.1 13
311.9512 19543.2 16
362.9512 3737.6 3
//
