ACCESSION: MSBNK-BAFG-CSL23111014835
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; 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$NAME: 2,2,4-Trimethyl-1,2-dihydroquinoline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-016u-9800000000-eff35eaa548b32c10699
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0067 3.3 21
  38.0149 3.5 23
  39.0226 35.5 235
  41.038 11.9 79
  50.0144 4.1 27
  51.0223 34.4 228
  53.0379 2.6 17
  63.022 7.9 52
  65.038 103.4 687
  66.0455 2.2 14
  67.0406 1.6 10
  75.0221 4.3 28
  77.038 146.6 974
  78.0328 1.9 12
  78.045 2.3 15
  79.0532 7.2 47
  80.0485 2.1 13
  89.0377 52.6 349
  90.0455 43.3 287
  91.0536 150.3 999
  93.0561 5.5 36
  101.0371 4.6 30
  102.0448 5.8 38
  103.0531 46.8 311
  104.0481 2.5 16
  105.0439 2 13
  106.0637 8.8 58
  115.0534 92.7 616
  116.0485 3 19
  116.0604 11.7 77
  117.0569 72.1 479
  118.0641 5.3 35
  126.0452 5.8 38
  127.053 44 292
  128.0521 18.7 124
  129.0556 2.8 18
  130.0642 85.7 569
  131.0713 1.7 11
  141.0692 7.9 52
  142.0642 8.9 59
  143.0718 71.6 475
  144.0795 31.7 210
  155.0588 5.4 35
  156.0796 4.5 29
  157.0869 5.5 36
  158.0956 12 79
//