ACCESSION: MSBNK-BAFG-CSL23111014884
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0iki-9000000000-146b67a727e600a5d4ea
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.9992 2.9 134
  37.0071 15.4 712
  38.0026 0.7 32
  38.0146 7.8 360
  39.0228 7.5 346
  49.0072 7.6 351
  50.0147 21.6 999
  51.0221 4.9 226
  52.0178 0.8 37
  59.9985 1.5 69
  61.0067 12.6 582
  62.0146 14.1 652
  63.0228 4.7 217
  73.0063 3.9 180
  74.0143 9.7 448
  75.0095 0.6 27
  75.0215 0.8 37
  77.012 0.4 18
  84.0003 0.5 23
  85.0063 2.2 101
  86.0142 1.7 78
  87.021 0.4 18
//