ACCESSION: MSBNK-LCSB-LU083353
RECORD_TITLE: 6-Chlorothymol; 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 833
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5264
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Chlorothymol
CH$NAME: Chlorothymol
CH$NAME: 4-chloro-5-methyl-2-propan-2-ylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClO
CH$EXACT_MASS: 184.0655
CH$SMILES: CC(C)C1=CC(Cl)=C(C)C=C1O
CH$IUPAC: InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
CH$LINK: CAS 89-68-9
CH$LINK: KEGG D07681
CH$LINK: PUBCHEM CID:6982
CH$LINK: INCHIKEY KFZXVMNBUMVKLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6716

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 18.966 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 239.0673
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15183212.15625
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$SPLASH: splash10-001i-0900000000-5535658b59c975395171
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0114 C7H6ClO- 1 141.0113 0.84
  147.0816 C10H11O- 1 147.0815 0.15
  167.027 C9H8ClO- 1 167.0269 0.28
  168.0346 C9H9ClO- 1 168.0347 -0.61
  181.0427 C10H10ClO- 1 181.0426 0.99
  183.0581 C10H12ClO- 1 183.0582 -0.49
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  141.0114 7763.2 1
  147.0816 193695.1 40
  167.027 43716.5 9
  168.0346 26864.2 5
  181.0427 16224.1 3
  183.0581 4824176.5 999
//