ACCESSION: MSBNK-BAFG-CSL23111014876
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-7900000000-b007323b51c41cbb5f65
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.0069 3.8 21
  38.0146 3.2 18
  39.0228 26.6 150
  41.0381 2.9 16
  50.0145 4.3 24
  51.0222 9.5 53
  62.0146 2.1 11
  63.0224 17.9 101
  65.0382 70.9 400
  74.0144 2.8 15
  75.022 10.7 60
  76.0294 4.4 24
  77.038 14.6 82
  89.0378 54.9 310
  90.0457 3.9 22
  91.0535 63.1 356
  101.0374 6.1 34
  102.0451 8.8 49
  103.0527 3.5 19
  113.0372 3.3 18
  114.0451 5.9 33
  115.0537 176.9 999
  116.049 10.6 59
  116.0596 4.4 24
  117.0557 4.8 27
  127.0525 5.4 30
  128.0493 7.8 44
  128.0594 12.9 72
  129.068 3.4 19
  130.0646 7.2 40
  140.0481 9.5 53
  141.0563 18.7 105
  142.064 14.5 81
  143.0722 3 16
  154.0641 9.9 55
  155.0716 4.1 23
  156.0795 22 124
  157.087 3.6 20
//