ACCESSION: MSBNK-LCSB-LU131904
RECORD_TITLE: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 60; 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 7217
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7215
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14525416.3125
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: splash10-03dr-0900000000-9c351c56557a251df2aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.45
79.0542 C6H7+ 1 79.0542 0.1
80.0494 C5H6N+ 1 80.0495 -0.55
81.0699 C6H9+ 1 81.0699 -0.24
91.0542 C7H7+ 1 91.0542 -0.08
92.0495 C6H6N+ 1 92.0495 -0.03
93.0574 C6H7N+ 1 93.0573 0.57
93.0699 C7H9+ 1 93.0699 -0.12
94.0651 C6H8N+ 1 94.0651 -0.07
95.0491 C6H7O+ 1 95.0491 -0.85
103.0543 C8H7+ 1 103.0542 0.56
106.065 C7H8N+ 1 106.0651 -1.04
107.0493 C7H7O+ 1 107.0491 1.06
107.0729 C7H9N+ 1 107.073 -0.84
108.0808 C7H10N+ 1 108.0808 -0.16
109.0648 C7H9O+ 1 109.0648 0.29
110.0601 C6H8NO+ 1 110.06 0.28
117.0573 C8H7N+ 1 117.0573 -0.42
118.0651 C8H8N+ 1 118.0651 -0.19
119.0492 C8H7O+ 1 119.0491 0.47
119.073 C8H9N+ 1 119.073 0.23
119.0853 C9H11+ 1 119.0855 -2.03
120.0808 C8H10N+ 1 120.0808 0.14
121.0886 C8H11N+ 1 121.0886 0.1
122.0601 C7H8NO+ 1 122.06 0.14
134.0601 C8H8NO+ 1 134.06 0.17
135.0679 C8H9NO+ 1 135.0679 -0.04
136.0757 C8H10NO+ 1 136.0757 -0.01
138.0912 C8H12NO+ 1 138.0913 -0.86
150.0914 C9H12NO+ 1 150.0913 0.15
163.099 C10H13NO+ 1 163.0992 -1.22
164.107 C10H14NO+ 1 164.107 -0.08
204.1385 C13H18NO+ 1 204.1383 1.14
220.1694 C14H22NO+ 1 220.1696 -0.82
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0543 6920.8 1
79.0542 6612.7 1
80.0494 7907.9 1
81.0699 8672.1 1
91.0542 226855 45
92.0495 7199.4 1
93.0574 75472.1 15
93.0699 45199.3 9
94.0651 19324.5 3
95.0491 8122 1
103.0543 32301.8 6
106.065 19107 3
107.0493 6245.7 1
107.0729 34491.7 6
108.0808 312753.5 62
109.0648 25584.2 5
110.0601 13903.1 2
117.0573 10784.3 2
118.0651 126715.6 25
119.0492 101290.5 20
119.073 147489.9 29
119.0853 13297.8 2
120.0808 146846.7 29
121.0886 13255.8 2
122.0601 87375.5 17
134.0601 93337.1 18
135.0679 1310085.9 261
136.0757 1874585.2 374
138.0912 6915.3 1
150.0914 52744.7 10
163.099 10060 2
164.107 5006330 999
204.1385 5739 1
220.1694 5774.2 1
//
