ACCESSION: MSBNK-LCSB-LU054756
RECORD_TITLE: 2,2`,6,6`-Tetrachlorobisphenol A; LC-ESI-QFT; MS2; CE: 90; 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 5349
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5347
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6861200.996094
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$SPLASH: splash10-001i-1190000000-c759eef39ca8d8cf710d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0084 C5H- 1 61.0084 0.2
  77.0033 C5HO- 1 77.0033 -0.03
  89.0033 C6HO- 1 89.0033 0.2
  124.98 C6H2ClO- 1 124.98 -0.02
  148.032 C12H4- 1 148.0318 0.87
  160.9565 C6H3Cl2O- 1 160.9566 -1.03
  176.0266 C13H4O- 1 176.0268 -0.85
  184.9567 C8H3Cl2O- 1 184.9566 0.08
  200.988 C9H7Cl2O- 1 200.9879 0.08
  208.9566 C10H3Cl2O- 1 208.9566 0.03
  212.0033 C13H5ClO- 1 212.0034 -0.83
  232.9566 C12H3Cl2O- 1 232.9566 -0.08
  246.9722 C13H5Cl2O- 1 246.9723 -0.21
  247.98 C13H6Cl2O- 1 247.9801 -0.38
  268.9337 C12H4Cl3O- 1 268.9333 1.42
  282.9493 C13H6Cl3O- 1 282.949 1.14
  296.9277 C13H4Cl3O2- 1 296.9282 -1.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.0084 2328 4
  77.0033 4464.3 8
  89.0033 114953.4 222
  124.98 34722.4 67
  148.032 12928.3 25
  160.9565 4437 8
  176.0266 6141.7 11
  184.9567 26726.4 51
  200.988 12509.9 24
  208.9566 2602.8 5
  212.0033 4388.6 8
  232.9566 515513.3 999
  246.9722 6482.2 12
  247.98 29255.5 56
  268.9337 10741.3 20
  282.9493 6439.3 12
  296.9277 2157.6 4
//