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MassBank Record: MSBNK-LCSB-LU131905

6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU131905
RECORD_TITLE: 6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline; LC-ESI-QFT; MS2; CE: 75; 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 7200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7199
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 12489591.875
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$SPLASH: splash10-000i-1900000000-545e9ee0cf106019e03d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.04
  54.0339 C3H4N+ 1 54.0338 1.25
  55.0179 C3H3O+ 1 55.0178 0.81
  55.0543 C4H7+ 1 55.0542 1.15
  65.0385 C5H5+ 1 65.0386 -1.04
  67.0542 C5H7+ 1 67.0542 -0.49
  68.0133 C3H2NO+ 1 68.0131 2.91
  68.0494 C4H6N+ 1 68.0495 -0.91
  69.0333 C4H5O+ 1 69.0335 -2.05
  77.0385 C6H5+ 1 77.0386 -1.12
  78.0464 C6H6+ 1 78.0464 0.04
  79.0542 C6H7+ 1 79.0542 -0.57
  80.0495 C5H6N+ 1 80.0495 0.31
  81.0574 C5H7N+ 1 81.0573 1.77
  81.0699 C6H9+ 1 81.0699 0.51
  82.0651 C5H8N+ 1 82.0651 -0.72
  89.0386 C7H5+ 1 89.0386 0.05
  91.0542 C7H7+ 1 91.0542 0.25
  92.0495 C6H6N+ 1 92.0495 -0.03
  93.0573 C6H7N+ 1 93.0573 0.41
  93.0699 C7H9+ 1 93.0699 0.13
  94.0413 C6H6O+ 1 94.0413 -0.09
  94.0652 C6H8N+ 1 94.0651 0.34
  95.0492 C6H7O+ 1 95.0491 0.11
  96.0439 C5H6NO+ 1 96.0444 -4.91
  103.0542 C8H7+ 1 103.0542 0.05
  105.0573 C7H7N+ 1 105.0573 0.15
  106.0651 C7H8N+ 1 106.0651 -0.1
  107.0491 C7H7O+ 1 107.0491 -0.51
  107.073 C7H9N+ 1 107.073 0.15
  108.0444 C6H6NO+ 1 108.0444 0.48
  108.0808 C7H10N+ 1 108.0808 -0.02
  109.0523 C6H7NO+ 1 109.0522 0.73
  109.0648 C7H9O+ 1 109.0648 -0.13
  110.0601 C6H8NO+ 1 110.06 0.21
  116.0497 C8H6N+ 1 116.0495 1.84
  117.0573 C8H7N+ 1 117.0573 -0.29
  118.0651 C8H8N+ 1 118.0651 0.07
  119.0492 C8H7O+ 1 119.0491 0.54
  119.073 C8H9N+ 1 119.073 0.3
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0645 C8H9O+ 1 121.0648 -2.18
  121.0886 C8H11N+ 1 121.0886 0.36
  122.06 C7H8NO+ 1 122.06 -0.05
  134.0601 C8H8NO+ 1 134.06 0.51
  135.0679 C8H9NO+ 1 135.0679 0.19
  136.0757 C8H10NO+ 1 136.0757 -0.01
  138.0911 C8H12NO+ 1 138.0913 -1.74
  147.0803 C10H11O+ 1 147.0804 -1.18
  148.076 C9H10NO+ 1 148.0757 2.17
  150.0914 C9H12NO+ 1 150.0913 0.55
  163.0994 C10H13NO+ 1 163.0992 1.4
  164.107 C10H14NO+ 1 164.107 0.2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0386 8970.6 3
  54.0339 5668.3 2
  55.0179 10957.5 4
  55.0543 10424.3 4
  65.0385 25663.2 11
  67.0542 17512.8 7
  68.0133 2742.9 1
  68.0494 4220.3 1
  69.0333 2878.4 1
  77.0385 3456 1
  78.0464 2719.3 1
  79.0542 25803.2 11
  80.0495 25630 11
  81.0574 3583.1 1
  81.0699 48438.3 21
  82.0651 3961.6 1
  89.0386 2330.3 1
  91.0542 858518.6 373
  92.0495 27303.2 11
  93.0573 328098.4 142
  93.0699 94863.1 41
  94.0413 10470.5 4
  94.0652 59304.9 25
  95.0492 45929.4 19
  96.0439 3038.9 1
  103.0542 80190.1 34
  105.0573 3648.2 1
  106.0651 79259.9 34
  107.0491 25730.9 11
  107.073 173171.4 75
  108.0444 40136.7 17
  108.0808 758679.9 330
  109.0523 19472.8 8
  109.0648 65580.5 28
  110.0601 48763.8 21
  116.0497 5496.3 2
  117.0573 65731 28
  118.0651 424875.3 184
  119.0492 239238.3 104
  119.073 255321.1 111
  120.0808 147173.6 64
  121.0645 3493.7 1
  121.0886 13397.7 5
  122.06 132249.6 57
  134.0601 205093.3 89
  135.0679 1617334.5 703
  136.0757 2295524.5 999
  138.0911 4700.8 2
  147.0803 3711.2 1
  148.076 6590.7 2
  150.0914 22751.7 9
  163.0994 15720 6
  164.107 1556529 677
//

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