ACCESSION: MSBNK-BAFG-CSL2311091347
RECORD_TITLE: 3,4,5-Trimethoxybenzoic acid; LC-ESI-QTOF; MS2; 50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 211.0612
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: splash10-0080-8900000000-52d4cafaaa2464dc8474
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.002 0.8 166
  66.0102 1.1 228
  78.0102 1.2 249
  81.0333 3.4 707
  89.0003 0.6 124
  93.033 0.6 124
  106.004 0.3 62
  121.0254 1.5 312
  121.9975 1.6 333
  137.0217 4.8 999
  138.026 0.3 62
//
