ACCESSION: MSBNK-BAFG-CSL2311108815
RECORD_TITLE: 1,2,3-trimethoxybenzene; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-02ij-7900000000-937405483552e5e7e579
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0283 0.8 128
  65.0443 3.8 612
  66.0506 0.5 80
  67.0596 0.6 96
  68.0317 2.8 451
  77.0417 2.6 418
  78.0509 1.8 290
  81.0388 1 161
  83.0535 1.6 257
  93.0348 1.7 273
  94.0447 1.1 177
  95.052 3.9 628
  96.0213 1.5 241
  107.0116 0.7 112
  108.0583 0.5 80
  109.0284 0.6 96
  109.0653 1.6 257
  111.0452 5.3 853
  123.0445 6.2 999
  124.0512 0.6 96
  125.0604 1.3 209
  138.0664 3.7 596
  139.0409 4.1 660
  139.0762 0.5 80
  154.0632 3.2 515
  169.0878 0.9 145
//