ACCESSION: MSBNK-BAFG-CSL23111014822
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 50 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$NAME: 2,2,4-Trimethyl-1,2-dihydroquinoline
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₁₅N
CH$EXACT_MASS: 173.1204
CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C
CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
CH$LINK: CAS 147-47-7
CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 12.497 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 174.1277
MS$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$SPLASH: splash10-00kf-4900000000-a90f3c5ddc02dde79795
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.0225 17 68
  41.0381 13.4 53
  51.0222 11.5 46
  53.0374 4.2 16
  65.0378 62.2 249
  77.0378 96.9 387
  79.0532 17.6 70
  89.0374 16.1 64
  90.0453 28.2 112
  91.0536 249.5 999
  93.0561 6.4 25
  103.0532 34.8 139
  105.0683 4.9 19
  106.0637 35.9 143
  115.0531 56.4 225
  116.0486 2.8 11
  116.0599 6 24
  117.057 171.2 685
  118.0639 16.4 65
  127.0531 60.3 241
  128.0527 20.4 81
  130.0643 192.9 772
  131.0714 6.8 27
  132.0787 6.5 26
  141.0685 13.3 53
  142.0646 8.1 32
  143.0719 99.2 397
  144.0798 168.7 675
  155.0593 8.1 32
  156.0791 3.7 14
  157.087 8.3 33
  158.0955 65.4 261
//