ACCESSION: MSBNK-LCSB-LU059904
RECORD_TITLE: 2,6-Dimethoxybenzoic acid; LC-ESI-QFT; MS2; CE: 60; 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 6448
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6446
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 2047471.125
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$SPLASH: splash10-014i-0900000000-54ccad673957b8c05d98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.57
  95.0493 C6H7O+ 1 95.0491 1.71
  107.0128 C6H3O2+ 1 107.0128 0.58
  107.0493 C7H7O+ 1 107.0491 1.07
  109.0649 C7H9O+ 1 109.0648 0.63
  122.0362 C7H6O2+ 1 122.0362 0.11
  125.0599 C7H9O2+ 1 125.0597 1.61
  135.0441 C8H7O2+ 1 135.0441 0
  150.0311 C8H6O3+ 1 150.0311 -0.09
  165.0547 C9H9O3+ 1 165.0546 0.75
  168.0417 C8H8O4+ 1 168.0417 -0.25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0543 2971.2 34
  95.0493 2529.3 29
  107.0128 5162.5 60
  107.0493 2910.3 34
  109.0649 2973.4 34
  122.0362 17659 207
  125.0599 2244.6 26
  135.0441 3844.9 45
  150.0311 22921 269
  165.0547 84921.8 999
  168.0417 23027.2 270
//