ACCESSION: MSBNK-BAFG-CSL23111014831
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udr-9000000000-ceab107e19030d4bb447
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  35.9986 2.7 35
  37.0067 18.3 243
  38.0143 14.6 193
  39.0225 63.5 843
  41.0255 0.8 10
  41.0379 1.9 25
  42.0328 1.1 14
  49.0064 5.7 75
  50.0144 43.5 577
  51.0223 75.2 999
  52.0166 1.3 17
  52.0296 1.3 17
  53.0374 1.2 15
  61.0063 4.9 65
  62.0142 15.6 207
  63.0221 39.7 527
  64.0293 1.9 25
  65.0376 16.1 213
  73.006 1.2 15
  74.014 18.3 243
  75.0216 9.1 120
  76.0295 3.1 41
  77.0374 15.4 204
  78.0445 0.9 11
  86.0134 1.8 23
  87.0217 1.5 19
  89.0374 30 398
  90.0451 1.3 17
  91.0522 2.2 29
  98.0134 1.4 18
  102.0449 1.8 23
  113.0368 0.9 11
  114.0442 0.9 11
  115.0526 13.3 176
  126.0454 1 13
  127.0537 0.8 10
//