ACCESSION: MSBNK-LCSB-LU054752
RECORD_TITLE: 2,2`,6,6`-Tetrachlorobisphenol A; LC-ESI-QFT; MS2; CE: 30; 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 5355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5350
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 6382602.921875
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: splash10-03di-0019000000-5fdaafe3ba96c5e1609f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.98 C6H2ClO- 1 124.98 -0.08
158.9786 C7H5Cl2- 1 158.9774 7.6
160.9567 C6H3Cl2O- 1 160.9566 0.21
175.9436 C6H2Cl2O2- 1 175.9437 -0.55
184.9561 C8H3Cl2O- 1 184.9566 -2.73
200.988 C9H7Cl2O- 1 200.9879 0.23
210.9723 C10H5Cl2O- 1 210.9723 0.2
211.9808 C10H6Cl2O- 1 211.9801 3.09
212.9515 C9H3Cl2O2- 1 212.9516 -0.38
215.9985 C12H5ClO2- 1 215.9984 0.47
223.9801 C11H6Cl2O- 1 223.9801 0.05
226.9669 C10H5Cl2O2- 1 226.9672 -1.23
235.9799 C12H6Cl2O- 1 235.9801 -0.76
238.9671 C11H5Cl2O2- 1 238.9672 -0.37
246.8919 C6H3Cl4O2- 1 246.8893 10.7
251.975 C12H6Cl2O2- 1 251.975 -0.19
262.9673 C13H5Cl2O2- 1 262.9672 0.48
263.9749 C13H6Cl2O2- 1 263.975 -0.61
270.9488 C12H6Cl3O- 1 270.949 -0.6
271.958 C12H7Cl3O- 1 271.9568 4.29
283.9568 C13H7Cl3O- 1 283.9568 0.02
284.9282 C12H4Cl3O2- 1 284.9282 -0.11
286.9441 C12H6Cl3O2- 1 286.9439 0.76
287.9518 C12H7Cl3O2- 1 287.9517 0.29
298.944 C13H6Cl3O2- 1 298.9439 0.22
299.9516 C13H7Cl3O2- 1 299.9517 -0.33
311.9518 C14H7Cl3O2- 1 311.9517 0.17
326.9754 C15H10Cl3O2- 1 326.9752 0.71
347.9283 C14H8Cl4O2- 1 347.9284 -0.33
362.952 C15H11Cl4O2- 1 362.9519 0.26
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
124.98 16831.1 4
158.9786 23749.1 6
160.9567 29077.2 7
175.9436 7360.7 1
184.9561 8242.9 2
200.988 319733.7 84
210.9723 9412.8 2
211.9808 11441.7 3
212.9515 7739.4 2
215.9985 19318.1 5
223.9801 16364.1 4
226.9669 8573.6 2
235.9799 18633.3 4
238.9671 11758.7 3
246.8919 10684.8 2
251.975 108080.8 28
262.9673 55236.3 14
263.9749 39100.6 10
270.9488 8244.5 2
271.958 4028.7 1
283.9568 6576.7 1
284.9282 6398.9 1
286.9441 83682.2 22
287.9518 4372.1 1
298.944 60124.2 15
299.9516 64481.3 17
311.9518 187245.4 49
326.9754 39466.2 10
347.9283 146753.8 38
362.952 3771253.5 999
//
