MassBank Record: MSBNK-BAFG-CSL23111014834
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
//