MassBank Record: MSBNK-BAFG-CSL2311108816
ACCESSION: MSBNK-BAFG-CSL2311108816
RECORD_TITLE: 1,2,3-trimethoxybenzene; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-016s-9100000000-bfa61a31214818211e59
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0269 0.9 310
65.0462 2.4 826
67.0603 0.5 172
68.0322 2.9 999
77.0432 1.8 620
78.0527 1 344
81.0375 0.6 206
83.0524 0.5 172
94.045 0.7 241
95.0516 2.2 757
96.0212 1.2 413
107.0159 0.5 172
111.0438 1.2 413
123.044 1 344
//
system version 2.2.8-SNAPSHOT