ACCESSION: MSBNK-LCSB-LU059905
RECORD_TITLE: 2,6-Dimethoxybenzoic acid; LC-ESI-QFT; MS2; CE: 75; 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 6444
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6442
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2041778.96875
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$SPLASH: splash10-06di-0900000000-6a910fff85960f703f3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.51
  77.0387 C6H5+ 1 77.0386 1.65
  79.0543 C6H7+ 1 79.0542 1.24
  92.026 C6H4O+ 1 92.0257 3.11
  95.0493 C6H7O+ 1 95.0491 1.71
  107.0128 C6H3O2+ 1 107.0128 0.65
  107.0493 C7H7O+ 1 107.0491 1.14
  109.0648 C7H9O+ 1 109.0648 0.49
  122.0363 C7H6O2+ 1 122.0362 0.67
  125.0231 C6H5O3+ 1 125.0233 -1.38
  125.06 C7H9O2+ 1 125.0597 2.1
  135.0445 C8H7O2+ 1 135.0441 3.16
  150.0314 C8H6O3+ 1 150.0311 1.84
  165.0548 C9H9O3+ 1 165.0546 0.84
  168.0419 C8H8O4+ 1 168.0417 1.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0387 1660.5 39
  77.0387 1648 39
  79.0543 5905 141
  92.026 2087.3 50
  95.0493 4782.9 114
  107.0128 25715.4 618
  107.0493 2528.7 60
  109.0648 2392.9 57
  122.0363 41556.6 999
  125.0231 1854.5 44
  125.06 2928.7 70
  135.0445 2703.5 64
  150.0314 20266.7 487
  165.0548 25361.2 609
  168.0419 24721 594
//