ACCESSION: MSBNK-LCSB-LU042101
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 15; 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 421
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7935
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7932
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethoxyquin
CH$NAME: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO
CH$EXACT_MASS: 217.1467
CH$SMILES: CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1
CH$IUPAC: InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
CH$LINK: CAS 91-53-2
CH$LINK: CHEBI 77323
CH$LINK: PUBCHEM CID:3293
CH$LINK: INCHIKEY DECIPOUIJURFOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3177

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.084 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 218.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11911045.5625
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$SPLASH: splash10-014i-0090000000-5d525dcb1a5d32f70014
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0755 C8H10NO+ 1 136.0757 -1.14
  148.0756 C9H10NO+ 1 148.0757 -0.33
  158.0171 C13H2+ 1 158.0151 12.42
  162.0914 C10H12NO+ 1 162.0913 0.5
  172.1122 C12H14N+ 1 172.1121 0.67
  173.096 C12H13O+ 1 173.0961 -0.25
  173.1204 C12H15N+ 1 173.1199 3.15
  174.0907 C11H12NO+ 1 174.0913 -3.72
  175.0999 C11H13NO+ 1 175.0992 3.98
  176.107 C11H14NO+ 1 176.107 -0.01
  188.1068 C12H14NO+ 1 188.107 -0.77
  189.1146 C12H15NO+ 1 189.1148 -1.23
  190.1227 C12H16NO+ 1 190.1226 0.09
  201.1275 C14H17O+ 1 201.1274 0.56
  202.1225 C13H16NO+ 1 202.1226 -0.77
  203.131 C13H17NO+ 1 203.1305 2.64
  218.1538 C14H20NO+ 1 218.1539 -0.54
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  136.0755 12527.6 1
  148.0756 47674.3 5
  158.0171 32579.9 3
  162.0914 40359.4 4
  172.1122 16963.1 1
  173.096 10123.6 1
  173.1204 13331.5 1
  174.0907 14051.9 1
  175.0999 11479.2 1
  176.107 135284.5 14
  188.1068 23052.9 2
  189.1146 38154 4
  190.1227 97131.2 10
  201.1275 10727.2 1
  202.1225 22651.8 2
  203.131 25638.5 2
  218.1538 9085353 999
//