ACCESSION: MSBNK-BAFG-CSL23111014834
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ftr-9200000000-9c0b7db447d36d4b0c27
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  35.9986 1.6 19
  37.0067 10.1 125
  38.0028 0.9 11
  38.0143 8.9 111
  39.0226 60.5 754
  41.0378 5.1 63
  42.0329 1.2 14
  49.0061 2.1 26
  50.0143 19.9 248
  51.0223 80.1 999
  52.0175 1.3 16
  52.0301 1 12
  53.0372 1.1 13
  61.0059 1.4 17
  62.0141 6.8 84
  63.0221 28.3 352
  64.0299 3.3 41
  65.0378 48.9 609
  66.0452 1.1 13
  67.0405 1 12
  74.0137 6.5 81
  75.0217 11.2 139
  76.0294 2.8 34
  77.0377 77 960
  78.0446 2 24
  79.0525 0.8 9
  86.0134 0.8 9
  87.0219 1.1 13
  89.0375 66.3 826
  90.045 10.6 132
  91.053 20.9 260
  93.0556 1.3 16
  101.0367 2.7 33
  102.0442 4.9 61
  103.0529 6.5 81
  105.0424 1.1 13
  114.0442 1.1 13
  115.0528 58.8 733
  116.0478 2 24
  116.0601 4.2 52
  117.0552 5.6 69
  126.0448 4.7 58
  127.0518 4.4 54
  128.049 3.5 43
  128.0591 3.4 42
  129.044 1.1 13
  130.0636 4.9 61
  140.0481 1.2 14
  141.0558 1.1 13
  142.0636 2.2 27
  143.0708 4.2 52
  144.0794 0.8 9
  156.079 0.8 9
//