MassBank Record: MSBNK-BAFG-CSL23111014887
ACCESSION: MSBNK-BAFG-CSL23111014887
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 120 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$NAME: 2,6-Dimethylquinoline
CH$COMPOUND_CLASS:
CH$FORMULA: C11H11N
CH$EXACT_MASS: 157.0891
CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C
CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
CH$LINK: CAS
877-43-0
CH$LINK: INCHIKEY
JJPSZKIOGBRMHK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 5.162 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 158.0964
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: splash10-0iki-9000000000-705cb63eb972e86edde3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
35.9994 3.3 131
37.0071 15 599
38.0029 0.6 23
38.0149 10.1 403
39.0227 13.7 547
42.0336 0.5 19
49.0067 7.1 283
50.0147 25 999
51.0224 9.3 371
52.0178 0.9 35
59.9992 1 39
61.0068 11.4 455
62.0145 18.1 723
63.0224 10.4 415
64.0179 0.5 19
73.0063 4.4 175
74.0144 15.4 615
75.0101 0.9 35
75.022 1.5 59
85.0066 1.6 63
86.0141 2.5 99
87.0221 0.6 23
89.0376 0.8 31
97.0059 0.6 23
98.0137 0.8 31
113.0382 0.5 19
//