ACCESSION: MSBNK-BAFG-CSL23111014825
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00l6-2900000000-7085d80265f8a5ea3141
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0224 8.3 26
  41.038 11.4 36
  43.0535 5.6 17
  51.0223 5 15
  53.0376 3.4 10
  57.0687 4.5 14
  65.0378 26.5 84
  77.0376 55.7 178
  79.0531 15.1 48
  89.0374 5.7 18
  90.045 12.3 39
  91.0535 198.9 635
  93.056 4.7 15
  103.0529 15.8 50
  105.0683 8 25
  106.0639 72.1 230
  115.053 30.7 98
  117.0568 166.3 531
  118.0641 115.3 368
  120.0787 4.5 14
  127.0532 26.7 85
  128.0485 4.7 15
  128.0586 5.3 16
  130.0641 176.6 564
  131.0715 33.9 108
  132.0797 131.7 420
  141.0682 10.8 34
  142.0757 9.5 30
  143.0719 44.5 142
  144.0798 312.6 999
  145.0873 51.6 164
  146.0945 5.4 17
  155.0589 4.9 15
  157.0874 5.1 16
  158.0953 135.2 432
  159.1031 54.3 173
  174.1267 58.6 187
//