ACCESSION: MSBNK-BAFG-CSL23111014879
RECORD_TITLE: 2,6-Dimethylquinoline; 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$NAME: 2,6-Dimethylquinoline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0aou-1900000000-ab8df49436b4c063a23a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.0225 4.1 15
  65.0376 12.6 47
  89.0378 6.1 22
  91.0537 149.6 559
  102.0453 6 22
  115.0537 266.9 999
  116.0597 40.9 153
  117.0564 5.7 21
  128.0509 9.1 34
  129.0681 4.6 17
  130.0639 4 14
  131.0716 4.7 17
  140.0479 8.5 31
  141.0562 4.8 17
  142.0641 77.4 289
  143.0722 105.4 394
  156.0797 68 254
  157.0877 139.7 522
  158.0956 171.5 641
//