ACCESSION: MSBNK-BAFG-CSL2311108818
RECORD_TITLE: 1,2,3-trimethoxybenzene; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.10
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$NAME: 1,2,3-trimethoxybenzene
CH$COMPOUND_CLASS: Food_additive
CH$FORMULA: C₉H₁₂O₃
CH$EXACT_MASS: 168.0786
CH$SMILES: COC1=C(C(=CC=C1)OC)OC
CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
CH$LINK: CAS 634-36-6
CH$LINK: INCHIKEY CRUILBNAQILVHZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 9.034 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 169.0859
MS$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$SPLASH: splash10-0fri-0900000000-9b79ff1cea3af1b7e4bd
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0418 0.4 14
  93.0374 0.5 18
  94.045 0.5 18
  95.0514 1.4 50
  96.0589 0.8 28
  107.0478 0.4 14
  108.056 0.5 18
  109.0647 1.3 47
  111.045 2.1 76
  122.0386 1 36
  123.0446 5.1 184
  124.0535 1.6 57
  125.0607 1.8 65
  126.0678 1.4 50
  138.0686 24.5 886
  139.0383 6.5 235
  139.0735 2.9 104
  154.0623 27.6 999
  169.0866 21.8 789
//