ACCESSION: MSBNK-BAFG-CSL23111014878
RECORD_TITLE: 2,6-Dimethylquinoline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gw0-9000000000-f3db4ea96b5f25e003c4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  35.999 1.9 52
  37.0071 11.3 310
  38.0147 8.2 225
  39.0228 36.3 999
  41.0383 1.1 30
  49.0067 2.5 68
  50.0146 20.5 564
  51.0225 23 632
  52.0172 0.6 16
  52.0298 1.2 33
  61.0064 5.2 143
  62.0143 15.9 437
  63.0224 32.6 897
  64.0175 0.7 19
  64.0302 0.9 24
  65.038 9.9 272
  73.0068 1.2 33
  74.0143 16.2 445
  75.0222 10.2 280
  76.0172 1.1 30
  76.0295 1.8 49
  77.0378 6 165
  78.0328 0.6 16
  78.0443 0.7 19
  85.0052 0.9 24
  86.0136 2.4 66
  87.0213 1.5 41
  88.0166 0.5 13
  88.0294 1.8 49
  89.0375 16.1 443
  91.054 0.9 24
  98.0136 0.7 19
  99.0091 0.8 22
  101.038 0.9 24
  102.0344 0.5 13
  102.0457 1.3 35
  113.0381 3.1 85
  114.0318 0.6 16
  114.045 1.2 33
  115.0532 6.2 170
  116.0475 0.6 16
  126.0442 1.1 30
  127.052 1.5 41
  128.0606 1.3 35
  140.0476 1.8 49
  141.0558 1.4 38
  153.055 0.5 13
  154.0636 1.5 41
//