ACCESSION: MSBNK-BAFG-CSL23111014885
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0iki-9000000000-4c0bda5c6620f4c80e33
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  35.9992 1.8 62
  37.0071 10.7 371
  38.0027 0.4 13
  38.0149 8 277
  39.0229 28.8 999
  41.0378 0.8 27
  42.0334 0.5 17
  49.0076 3.8 131
  50.0147 22.9 794
  51.0225 18.7 648
  52.0172 0.8 27
  52.0298 0.7 24
  61.0067 6.3 218
  62.0148 17.5 607
  63.0225 25.4 881
  64.017 0.6 20
  64.0299 0.4 13
  65.0374 4.8 166
  73.0068 1.9 65
  74.0145 17.4 603
  75.0105 0.9 31
  75.0222 5.8 201
  76.0177 0.7 24
  76.0299 0.8 27
  77.0378 2.1 72
  78.0453 0.5 17
  85.0062 1.2 41
  86.0139 2.7 93
  87.0225 1.6 55
  88.0295 0.9 31
  89.0378 4.9 169
  98.0137 0.9 31
  99.0087 0.5 17
  101.0375 0.6 20
  102.046 0.6 20
  113.0372 1.1 38
  114.0442 0.6 20
  115.053 1.5 52
  140.0477 0.5 17
//