MassBank Record: MSBNK-BAFG-CSL23111014828
ACCESSION: MSBNK-BAFG-CSL23111014828
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0f79-9100000000-c660157287e0ef7b41dd
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
35.9988 2 23
37.0067 13.2 153
38.002 1.2 13
38.0143 11.1 129
39.0225 67.5 785
41.0376 3.6 41
42.0329 1.3 15
49.0062 2.9 33
50.0144 34.4 400
51.0223 85.9 999
52.0291 1.8 20
53.0372 0.9 10
61.006 2.7 31
62.0139 10.9 126
63.022 36.1 419
64.0297 2.4 27
65.0375 28.4 330
74.0139 12.1 140
75.0216 11.4 132
76.0294 3.1 36
77.0375 39.8 462
78.0449 1.1 12
86.0129 1.5 17
87.0206 1.5 17
89.0374 50.6 588
90.0448 4.5 52
91.0526 7 81
98.0127 0.9 10
101.0367 1.6 18
102.0448 4.2 48
103.0527 2.4 27
113.0363 0.9 10
115.0527 32.2 374
116.048 1.4 16
117.0558 2 23
126.0446 1.9 22
127.0515 1.6 18
128.0486 1.2 13
128.0601 1.3 15
130.0629 0.9 10
140.047 0.9 10
143.0711 1 11
//