ACCESSION: MSBNK-LCSB-LU131906
RECORD_TITLE: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1319
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7195
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7194
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline
CH$NAME: 6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CH$NAME: 6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO
CH$EXACT_MASS: 219.1623
CH$SMILES: CCOC1=CC=C2NC(C)(C)CC(C)C2=C1
CH$IUPAC: InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3
CH$LINK: CAS
16489-90-0
CH$LINK: PUBCHEM
CID:86013
CH$LINK: INCHIKEY
YLDDCEXDGNXCIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77594
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.808 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11272657.5625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-052u-4900000000-d8d34ec901f103db8369
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.26
54.0339 C3H4N+ 1 54.0338 0.55
55.0179 C3H3O+ 1 55.0178 0.47
55.0542 C4H7+ 1 55.0542 -0.45
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 -0.04
68.0129 C3H2NO+ 1 68.0131 -2.93
68.0495 C4H6N+ 1 68.0495 -0.02
69.0334 C4H5O+ 1 69.0335 -1.28
70.0652 C4H8N+ 1 70.0651 0.68
77.0385 C6H5+ 1 77.0386 -1.51
78.0465 C6H6+ 1 78.0464 0.92
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -0.36
81.0573 C5H7N+ 1 81.0573 -0.11
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.86
89.0382 C7H5+ 1 89.0386 -3.98
91.0542 C7H7+ 1 91.0542 0.08
92.0494 C6H6N+ 1 92.0495 -0.44
93.0573 C6H7N+ 1 93.0573 0.24
93.0699 C7H9+ 1 93.0699 -0.12
94.0414 C6H6O+ 1 94.0413 0.48
94.0651 C6H8N+ 1 94.0651 -0.07
95.0491 C6H7O+ 1 95.0491 0.03
96.0443 C5H6NO+ 1 96.0444 -0.86
103.0542 C8H7+ 1 103.0542 -0.32
105.0573 C7H7N+ 1 105.0573 0.44
106.0651 C7H8N+ 1 106.0651 0.11
107.0492 C7H7O+ 1 107.0491 0.35
107.073 C7H9N+ 1 107.073 0.01
108.0444 C6H6NO+ 1 108.0444 -0.22
108.0807 C7H10N+ 1 108.0808 -0.3
109.0522 C6H7NO+ 1 109.0522 -0.11
109.0648 C7H9O+ 1 109.0648 0.01
110.06 C6H8NO+ 1 110.06 -0.07
116.0494 C8H6N+ 1 116.0495 -0.52
117.0573 C8H7N+ 1 117.0573 -0.16
118.0651 C8H8N+ 1 118.0651 -0.25
119.0492 C8H7O+ 1 119.0491 0.15
119.0729 C8H9N+ 1 119.073 -0.09
120.0808 C8H10N+ 1 120.0808 -0.06
121.0645 C8H9O+ 1 121.0648 -2.56
121.0886 C8H11N+ 1 121.0886 -0.15
122.06 C7H8NO+ 1 122.06 -0.23
134.06 C8H8NO+ 1 134.06 -0.06
135.0678 C8H9NO+ 1 135.0679 -0.15
136.0757 C8H10NO+ 1 136.0757 -0.24
148.0757 C9H10NO+ 1 148.0757 -0.1
150.0913 C9H12NO+ 1 150.0913 -0.06
163.0991 C10H13NO+ 1 163.0992 -0.38
164.107 C10H14NO+ 1 164.107 0.02
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0386 27901.4 15
54.0339 4649.4 2
55.0179 18169.3 10
55.0542 6982.1 3
65.0386 101698.9 57
67.0542 31440.4 17
68.0129 3759 2
68.0495 12378.8 7
69.0334 3779.7 2
70.0652 6634.5 3
77.0385 9005.8 5
78.0465 4606.4 2
79.0542 54323.1 30
80.0494 73713.9 41
81.0573 20205.2 11
81.0699 109193 62
82.0652 4537.6 2
89.0382 3433.5 1
91.0542 1755855 999
92.0494 53621.3 30
93.0573 638982.2 363
93.0699 82826.2 47
94.0414 29191.2 16
94.0651 83104.1 47
95.0491 100160.6 56
96.0443 7469.7 4
103.0542 83813.2 47
105.0573 6184.5 3
106.0651 255195.5 145
107.0492 44389.3 25
107.073 350787.5 199
108.0444 62599.4 35
108.0807 798643.2 454
109.0522 55215 31
109.0648 75567.7 42
110.06 61200 34
116.0494 15001.9 8
117.0573 192704.3 109
118.0651 585643.2 333
119.0492 231186.9 131
119.0729 227316.5 129
120.0808 79452.5 45
121.0645 2997.6 1
121.0886 7781.7 4
122.06 115084.1 65
134.06 252979.3 143
135.0678 1170034.4 665
136.0757 1331579.5 757
148.0757 7813.2 4
150.0913 5495 3
163.0991 10698.3 6
164.107 278696.5 158
//
