ACCESSION: MSBNK-BAFG-CSL2311093959
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: splash10-0f79-4900000000-de2becbf13cf189de3e5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0285 0.6 25
  53.0441 0.6 25
  55.023 0.7 29
  55.0603 0.7 29
  65.0422 9.1 381
  66.0503 0.8 33
  67.0571 0.8 33
  68.0283 1.4 58
  69.0007 0.7 29
  77.0404 3.2 134
  78.0495 1.6 67
  79.0209 0.6 25
  79.0578 0.6 25
  81.0361 2.4 100
  82.0435 0.5 20
  83.0518 2.1 88
  91.0551 0.5 20
  92.0259 0.5 20
  93.0345 7.3 306
  94.0421 1.5 62
  95.0151 1.3 54
  95.0493 4.5 188
  96.0214 3.6 151
  96.0599 0.7 29
  107.0122 1.5 62
  107.0488 0.5 20
  108.0568 0.8 33
  109.0281 2 83
  109.0655 1.8 75
  110.035 0.8 33
  111.0438 9.2 386
  121.0276 0.9 37
  122.0351 0.8 33
  123.0437 7.5 314
  124.0524 1.7 71
  125.0601 2.3 96
  137.0232 1 41
  138.0674 6.8 285
  139.0385 17.8 747
  139.074 0.7 29
  151.0396 0.9 37
  152.0464 0.9 37
  153.0537 1.2 50
  154.0623 23.8 999
  169.086 1.3 54
  195.0651 1.2 50
//
