ACCESSION: MSBNK-BAFG-CSL2311093947
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 POSITIVE
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 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: splash10-02ta-9500000000-484054e774c60c4cc8fa
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.0285 0.6 46
  53.044 1.3 99
  55.0227 0.8 61
  55.0603 0.6 46
  65.0429 13 999
  66.05 0.7 53
  67.0578 0.5 38
  68.0299 3.6 276
  69.0009 0.7 53
  77.0413 4.9 376
  78.0487 1.5 115
  79.02 0.9 69
  79.0554 0.5 38
  80.0308 0.4 30
  81.0349 3.1 238
  82.0442 0.5 38
  83.0515 1.5 115
  92.0259 0.5 38
  93.0344 6 461
  94.0412 0.9 69
  95.0137 1.2 92
  95.0501 5.9 453
  96.0215 6.5 499
  96.0582 0.5 38
  107.0128 2.4 184
  108.02 0.5 38
  108.0563 0.5 38
  109.0289 2.1 161
  109.0651 1.3 99
  110.0374 1.2 92
  111.0439 9.8 753
  121.0291 1.6 122
  122.0365 0.5 38
  123.0447 5.1 391
  124.0526 0.5 38
  125.058 0.9 69
  137.0224 1.3 99
  138.0683 0.7 53
  139.0388 5.9 453
  151.0427 0.8 61
  154.0605 1.1 84
//
