ACCESSION: MSBNK-LCSB-LU036251
RECORD_TITLE: 2,4,6-Trimethylbenzoic acid; LC-ESI-QFT; MS2; CE: 15; 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 362
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4353
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4351
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,4,6-Trimethylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.0837
CH$SMILES: CC1=CC(C)=C(C(O)=O)C(C)=C1
CH$IUPAC: InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
CH$LINK: CAS 50-76-0
CH$LINK: CHEBI 64830
CH$LINK: PUBCHEM CID:10194
CH$LINK: INCHIKEY FFFIRKXTFQCCKJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9779

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

MS$FOCUSED_ION: BASE_PEAK 206.007
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7905600.238281
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$SPLASH: splash10-014i-0900000000-0de9796b7d0f9b2fad55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0425 C7H6O- 1 106.0424 0.44
  119.0866 C9H11- 1 119.0866 0.01
  121.0661 C8H9O- 1 121.0659 1.53
  163.0765 C10H11O2- 1 163.0765 0.33
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  106.0425 3547.2 2
  119.0866 1250909.1 999
  121.0661 5529.3 4
  163.0765 572223.8 456
//