ACCESSION: MSBNK-BAFG-CSL2311094512
RECORD_TITLE: 1,4-Dimethoxybenzene; LC-ESI-QTOF; MS2; 20 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$NAME: 1,4-Dimethoxybenzene
CH$COMPOUND_CLASS: Food_additive
CH$FORMULA: C₈H₁₀O₂
CH$EXACT_MASS: 138.0681
CH$SMILES: COc1ccc(OC)cc1
CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
CH$LINK: CAS 150-78-7
CH$LINK: INCHIKEY OHBQPCCCRFSCAX-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 10.084 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 139.0754
MS$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$SPLASH: splash10-0079-1900000000-67e9ea6f3ae9f6447cb5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0407 3.3 103
  78.0489 1 31
  79.0559 0.6 18
  92.0274 0.8 24
  94.0426 0.9 28
  95.0501 1 31
  96.0589 3.3 103
  107.0491 2.8 87
  108.0572 10.3 321
  109.0289 4.4 137
  109.0632 1.4 43
  123.0488 0.7 21
  124.0514 25.1 783
  139.0752 32 999
//