ACCESSION: MSBNK-LCSB-LU059906
RECORD_TITLE: 2,6-Dimethoxybenzoic acid; 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 599
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 6415
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6412
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,6-Dimethoxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.0579
CH$SMILES: COC1=CC=CC(OC)=C1C(O)=O
CH$IUPAC: InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
CH$LINK: CAS 1466-76-8
CH$LINK: CHEBI 89493
CH$LINK: PUBCHEM CID:15109
CH$LINK: INCHIKEY MBIZFBDREVRUHY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14381

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 12.301 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2041456.53125
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$SPLASH: splash10-0ab9-1900000000-a10759c84e9d7df2c94e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.87
  77.0386 C6H5+ 1 77.0386 0.06
  92.0257 C6H4O+ 1 92.0257 -0.04
  95.0492 C6H7O+ 1 95.0491 0.42
  107.0128 C6H3O2+ 1 107.0128 0.3
  122.0363 C7H6O2+ 1 122.0362 0.61
  125.0234 C6H5O3+ 1 125.0233 0.76
  150.0312 C8H6O3+ 1 150.0311 0.32
  165.0546 C9H9O3+ 1 165.0546 0.01
  168.0416 C8H8O4+ 1 168.0417 -0.61
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0387 2092.4 41
  77.0386 1821.6 35
  92.0257 4776.5 94
  95.0492 6335 124
  107.0128 50723.4 999
  122.0363 36262.7 714
  125.0234 2955.2 58
  150.0312 8098.9 159
  165.0546 5783.4 113
  168.0416 11937.5 235
//