ACCESSION: MSBNK-BAFG-CSL23111014886
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014r-9400000000-35586de6e660239eef0d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  35.9991 0.9 11
  37.0068 6.4 84
  38.0146 4.7 62
  39.0228 35.9 474
  41.0383 2.7 35
  50.0146 9.8 129
  51.0223 18.4 243
  52.0305 1.6 21
  61.0064 1.2 15
  62.0145 5.4 71
  63.0224 31.8 420
  64.0167 0.9 11
  65.038 48.6 642
  66.0449 0.8 10
  74.0142 6.9 91
  75.0223 14.6 192
  76.0297 4.9 64
  77.0377 14.7 194
  78.0336 0.8 10
  78.045 1.5 19
  87.0218 1.8 23
  88.029 2 26
  89.0379 48.4 639
  90.0447 2.4 31
  91.0533 15.2 200
  92.0476 1.1 14
  101.0371 3.7 48
  102.0325 0.9 11
  102.0452 5.5 72
  103.0531 2.3 30
  113.0377 3.9 51
  114.045 6.5 85
  115.0532 75.6 999
  116.0484 4.6 60
  117.0554 1.9 25
  126.0457 1.3 17
  127.0535 3.6 47
  128.0488 2 26
  128.0607 9.8 129
  129.0424 2 26
  130.0636 2.5 33
  140.0481 6.7 88
  141.0558 8.8 116
  142.063 2.7 35
  154.0639 7.9 104
  155.0712 2.2 29
  156.0798 2.9 38
//