ACCESSION: MSBNK-LCSB-LU131903
RECORD_TITLE: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 45; 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 7214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7212
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 12791322.96875
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$SPLASH: splash10-03di-0900000000-055d16a27cd3a53c64f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.92
  108.0807 C7H10N+ 1 108.0808 -0.65
  118.065 C8H8N+ 1 118.0651 -0.83
  119.0492 C8H7O+ 1 119.0491 0.54
  119.0729 C8H9N+ 1 119.073 -0.47
  120.0807 C8H10N+ 1 120.0808 -0.82
  122.06 C7H8NO+ 1 122.06 -0.67
  134.06 C8H8NO+ 1 134.06 -0.28
  135.0678 C8H9NO+ 1 135.0679 -0.6
  136.0757 C8H10NO+ 1 136.0757 -0.24
  150.0913 C9H12NO+ 1 150.0913 -0.16
  164.1069 C10H14NO+ 1 164.107 -0.54
  220.1695 C14H22NO+ 1 220.1696 -0.47
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0541 20512.7 2
  108.0807 31972.6 3
  118.065 15708.5 1
  119.0492 15306 1
  119.0729 34947.9 4
  120.0807 35624.9 4
  122.06 26930.8 3
  134.06 15853 1
  135.0678 383175.7 46
  136.0757 472730.1 57
  150.0913 68156.7 8
  164.1069 8245746 999
  220.1695 221380.1 26
//