ACCESSION: MSBNK-LCSB-LU131902
RECORD_TITLE: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 30; 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 7230
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7229
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12214372.5625
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: splash10-03di-0930000000-bfcbee3ea31417a69e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0677 C8H9NO+ 1 135.0679 -1.17
136.0759 C8H10NO+ 1 136.0757 1.89
150.0914 C9H12NO+ 1 150.0913 0.35
164.1069 C10H14NO+ 1 164.107 -0.26
220.1695 C14H22NO+ 1 220.1696 -0.61
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
135.0677 23461.9 3
136.0759 20030.1 3
150.0914 28383.4 4
164.1069 6445549.5 999
220.1695 2512236.2 389
//
