MassBank Record: LU120754

Home Search Record Index Data Privacy Imprint

4-Chloro-3,5-dimethylphenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU120754
RECORD_TITLE: 4-Chloro-3,5-dimethylphenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1207
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4530
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4528

CH$NAME: 4-Chloro-3,5-dimethylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9ClO
CH$EXACT_MASS: 156.0342
CH$SMILES: CC1=CC(O)=CC(C)=C1Cl
CH$IUPAC: InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
CH$LINK: CAS 88-04-0
CH$LINK: CHEBI 34393
CH$LINK: KEGG D03473
CH$LINK: PUBCHEM CID:2723
CH$LINK: INCHIKEY OSDLLIBGSJNGJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106017

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

MS$FOCUSED_ION: BASE_PEAK 269.0544
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0269
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 517484.1142578
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$SPLASH: splash10-0a4i-0900000000-122bc420a70c9870b6b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0502 C8H7O- 1 119.0502 -0.72
  155.0269 C8H8ClO- 1 155.0269 0.15
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  119.0502 3321.3 133
  155.0269 24797 999
//