ACCESSION: MSBNK-BAFG-CSL23111014882
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0hg9-9200000000-6558a002d4a70b235ee6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  35.9992 1.2 33
  37.007 9.1 255
  38.0147 6.1 171
  39.0228 35.6 999
  41.038 1.7 47
  42.0326 0.5 14
  49.0066 1.1 30
  50.0144 13 364
  51.0222 20.4 572
  52.0176 0.6 16
  52.0303 1.5 42
  61.0061 2.3 64
  62.0144 9.6 269
  63.0223 31.7 889
  64.0171 1.6 44
  64.0292 0.8 22
  65.0376 22.6 634
  66.0452 0.5 14
  73.0063 1 28
  74.0142 10.4 291
  75.022 11.7 328
  76.0295 3.1 86
  77.0379 10.3 289
  78.0324 0.8 22
  78.0449 1.4 39
  86.0133 1.5 42
  87.0222 1.9 53
  88.017 0.6 16
  88.0293 1.6 44
  89.0376 27.8 780
  90.045 0.9 25
  91.0527 3.3 92
  92.0487 0.6 16
  101.0371 1 28
  102.0338 0.5 14
  102.0456 2.3 64
  103.0531 0.8 22
  113.0371 5.9 165
  114.0327 0.4 11
  114.045 3.1 86
  115.053 22.2 622
  116.0486 1.1 30
  117.0558 0.5 14
  126.0451 0.9 25
  127.0525 2.9 81
  128.0476 0.8 22
  128.0604 4.1 115
  129.0421 0.9 25
  130.0646 0.7 19
  140.048 3.3 92
  141.0559 2.7 75
  142.0616 0.6 16
  153.0562 0.6 16
  154.0631 3.2 89
  156.0783 0.6 16
//