ACCESSION: MSBNK-BAFG-CSL2311094506
RECORD_TITLE: 1,4-Dimethoxybenzene; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0adi-9800000000-e27897a5cf009e321bc0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0445 1.2 137
  65.0424 1 114
  66.0514 1 114
  77.0413 6 688
  78.0502 3.7 424
  79.0593 0.8 91
  81.0361 3.3 378
  92.0269 2.9 333
  93.0362 0.7 80
  94.042 0.8 91
  95.0506 0.9 103
  96.0574 5.7 654
  107.0494 0.5 57
  108.0558 6.8 780
  109.0281 8.7 999
  109.0642 0.4 45
  123.0456 0.9 103
  124.0508 8.2 941
  139.0769 1.8 206
//