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MassBank Record: MSBNK-BAFG-CSL23111014833

2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 130 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL23111014833
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w2i-9000000000-582825be10da293a5c8b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.9989 4.9 77
  37.0069 28.3 445
  38.0034 1.5 23
  38.0146 19.1 300
  39.0225 31.4 494
  42.0328 1.1 17
  49.0067 12.8 201
  50.0144 63.4 999
  51.0222 25.8 406
  52.0176 1.4 22
  59.998 1.1 17
  61.0064 12.9 203
  62.0142 24 378
  63.0223 18.2 286
  65.037 1.4 22
  73.0059 4.1 64
  74.014 19.2 302
  75.0214 2.6 40
  76.0169 0.7 11
  77.0373 1.1 17
  85.0058 1.8 28
  86.0143 1.9 29
  87.0218 0.8 12
  89.0372 3.1 48
  98.0131 0.7 11
//

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