ACCESSION: MSBNK-BAFG-CSL2311108817
RECORD_TITLE: 1,2,3-trimethoxybenzene; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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$SPLASH: splash10-0079-2900000000-45424c2b6506e44c0462
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0452 2.2 231
  68.0312 0.6 63
  77.0428 1.1 115
  78.0502 1 105
  79.022 0.5 52
  83.0532 1 105
  93.0362 2.7 283
  94.0418 0.9 94
  95.0512 4.2 441
  96.0205 0.5 52
  96.0581 1 105
  107.0117 0.5 52
  107.0463 0.4 42
  108.0565 1.1 115
  109.0288 0.6 63
  109.0658 2.6 273
  111.0451 6.6 694
  122.0398 0.5 52
  123.0447 9.5 999
  124.0513 1.2 126
  125.0598 1.8 189
  126.0689 0.5 52
  138.0677 6.5 683
  139.0392 8.9 935
  139.0729 0.9 94
  154.0623 5.2 546
  169.0869 1.3 136
//