MassBank Record: LU098651

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4-Chloro-3-methylphenol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

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

ACCESSION: LU098651
RECORD_TITLE: 4-Chloro-3-methylphenol; LC-ESI-QFT; MS2; CE: 15; 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 986
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 4535
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4534

CH$NAME: 4-Chloro-3-methylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7ClO
CH$EXACT_MASS: 142.0185
CH$SMILES: CC1=C(Cl)C=CC(O)=C1
CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
CH$LINK: CAS 59-50-7
CH$LINK: CHEBI 34395
CH$LINK: KEGG D03468
CH$LINK: PUBCHEM CID:1732
CH$LINK: INCHIKEY CFKMVGJGLGKFKI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106018

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.975 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 212.0716
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1183763.713867
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$SPLASH: splash10-0006-0900000000-d0313ed17fb0a4e1cb9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0346 C7H5O- 1 105.0346 -0.26
  141.0113 C7H6ClO- 1 141.0113 0.19
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  105.0346 6269 19
  141.0113 325273.4 999
//