ACCESSION: MSBNK-BAFG-CSL2311094507
RECORD_TITLE: 1,4-Dimethoxybenzene; 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$NAME: 1,4-Dimethoxybenzene
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0adi-9500000000-7274e3863108cee78587
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  64.0338 0.4 76
  65.0424 2.3 441
  66.0483 0.4 76
  67.0582 0.6 115
  77.0418 3.5 672
  78.0488 2.6 499
  79.0554 0.4 76
  81.0366 3.8 730
  92.0266 2.2 422
  93.033 0.6 115
  94.0399 0.6 115
  94.0509 0.5 96
  95.0514 0.5 96
  96.0601 3.1 595
  107.0504 0.5 96
  108.0563 3.1 595
  109.0272 5.2 999
  124.0526 4.2 806
  139.0749 1.2 230
//