MassBank Record: MSBNK-BAFG-CSL23111014832
ACCESSION: MSBNK-BAFG-CSL23111014832
RECORD_TITLE: 2,2,4-Trimethyl-1,2-dihydroquinoline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0170-9300000000-0379b93bd5f54ef46067
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
37.0067 7.2 55
38.0143 5.5 42
39.0225 55.6 426
41.038 8.7 66
50.0143 11.5 88
51.0224 66.3 508
53.0375 2 15
62.0142 3.2 24
63.022 18.6 142
64.0294 2.3 17
65.0379 84.1 644
66.0447 2.6 19
67.0405 1.4 10
74.0138 3.1 23
75.0214 9.8 75
76.0293 1.7 13
77.0378 130.3 999
78.0335 1.6 12
78.0447 2.4 18
79.0529 2.9 22
80.0482 1.4 10
89.0376 76.2 584
90.0453 23.8 182
91.0532 61.6 472
93.0559 2.9 22
101.037 4.6 35
102.0449 7.4 56
103.053 19.8 151
104.048 1.5 11
105.0429 1.6 12
106.0642 2.5 19
115.0532 84.8 650
116.0485 3.8 29
116.0603 7.9 60
117.056 21.8 167
118.0629 1.4 10
126.0448 8 61
127.053 15.1 115
128.0487 6 46
128.0593 5 38
129.0437 1.8 13
129.0558 2 15
130.0637 20.6 157
141.067 1.5 11
142.0641 5.9 45
143.0717 20.3 155
144.0787 3.9 29
155.0594 2.3 17
156.0786 2.1 16
157.0868 2.1 16
158.0956 1.6 12
//