ACCESSION: MSBNK-BAFG-CSL2311108822
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$SPLASH: splash10-0301-9600000000-66414ad10e82256da795
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0271 0.6 80
  65.0445 4.4 594
  67.0613 0.8 108
  68.0305 3.7 499
  77.0431 3.1 418
  78.05 1.5 202
  79.0231 0.6 80
  81.0391 1 134
  83.0536 2.6 351
  93.0356 2.1 283
  94.0419 1.6 216
  95.0508 6.2 837
  96.0219 1.7 229
  107.0124 0.9 121
  108.0605 0.5 67
  109.0271 1.1 148
  109.0657 1.4 188
  111.0443 5.6 755
  123.0445 7.4 999
  125.0593 1.3 175
  138.0681 1 134
  139.0387 2.5 337
  154.0582 0.5 67
//