ACCESSION: MSBNK-BAFG-CSL2311093957
RECORD_TITLE: 3,4,5-Trimethoxybenzoic acid; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 3,4,5-Trimethoxybenzoic acid
CH$COMPOUND_CLASS: Pharmaceutical; Industrial_process; Metabolite
CH$FORMULA: C₁₀H₁₂O₅
CH$EXACT_MASS: 212.0685
CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O
CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
CH$LINK: CAS 118-41-2
CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 213.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014j-9200000000-a93e60254032aa298b7c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.044 1.1 144
  55.0229 1.5 197
  55.0591 0.7 92
  65.0419 7.6 999
  66.0497 0.7 92
  67.0573 0.7 92
  68.0298 5.1 670
  69.0024 0.5 65
  77.0407 3.8 499
  78.0483 0.7 92
  79.0204 1.1 144
  79.0578 0.4 52
  80.0289 1.1 144
  81.0358 2.8 368
  82.0428 0.4 52
  83.0511 0.9 118
  92.0261 0.6 78
  93.0354 1.6 210
  94.0409 1.2 157
  95.0138 2.1 276
  95.0497 2.6 341
  96.0213 5.9 775
  107.013 1.7 223
  108.0229 0.9 118
  109.0294 0.9 118
  109.0649 1 131
  110.0389 0.6 78
  111.0433 3.2 420
  121.0302 0.7 92
  123.0455 1.1 144
  125.0594 0.4 52
  137.0223 0.5 65
  139.0381 0.7 92
//