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$NAME: 2,6-Dimethylquinoline
CH$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
//
