ACCESSION: MSBNK-BAFG-CSL23111014880
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gw0-9000000000-618dfe85bef9e1f8e231
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  35.9993 3.2 118
  37.0071 14.3 529
  38.0033 0.7 25
  38.0148 8.9 329
  39.0228 22.4 828
  42.0338 0.5 18
  49.0067 4.8 177
  50.0147 27 999
  51.0226 13.9 514
  52.0179 1.1 40
  59.9986 0.6 22
  61.0069 9.3 344
  62.0147 19.7 728
  63.0224 15.8 584
  64.0174 0.5 18
  65.0375 1.4 51
  73.0064 3.3 122
  74.0144 18.5 684
  75.0099 0.6 22
  75.0226 3.4 125
  76.0168 0.6 22
  76.0304 0.6 22
  77.0373 1 37
  85.0065 1.3 48
  86.014 2.3 85
  87.0224 1.2 44
  88.0176 0.6 22
  88.0303 0.8 29
  89.0375 1.9 70
  97.0061 0.4 14
  98.0135 1.3 48
  99.0099 0.5 18
  102.0464 0.4 14
  113.0372 0.8 29
//