ACCESSION: MSBNK-BAFG-CSL2311093954
RECORD_TITLE: 3,4,5-Trimethoxybenzoic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000i-4900000000-23328a773528bf2087e9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0447 0.7 23
  55.0596 0.5 16
  65.0425 12.7 430
  66.0483 0.5 16
  67.0581 0.6 20
  68.029 1.5 50
  69.0018 0.5 16
  77.0409 4.4 149
  78.0493 1.7 57
  79.0566 1 33
  81.0366 2.7 91
  83.0518 2 67
  91.0541 0.4 13
  92.0299 1.1 37
  93.0346 12.5 423
  94.0424 1.6 54
  95.0138 0.8 27
  95.0509 6 203
  96.0219 2.8 94
  96.0591 0.7 23
  96.0675 0.5 16
  107.0125 1.6 54
  107.0498 1.1 37
  108.0574 1.1 37
  109.0287 3.2 108
  109.065 2.8 94
  110.0364 1.3 44
  111.0442 15.5 524
  121.0279 1.7 57
  122.0364 0.9 30
  123.0439 11.8 399
  124.0512 2.1 71
  125.0607 3.2 108
  137.0231 1.3 44
  138.0673 4.3 145
  139.039 29.5 999
  151.0394 1.4 47
  152.0476 1.3 44
  153.0564 1.2 40
  154.0623 15.9 538
//