ACCESSION: MSBNK-LCSB-LU042102
RECORD_TITLE: Ethoxyquin; 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 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 7914
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7909
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 9651062.25
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-0190000000-2a7a8594fd236cf0574f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0856 C6H11+ 1 83.0855 0.34
122.0599 C7H8NO+ 1 122.06 -0.95
134.0599 C8H8NO+ 1 134.06 -0.75
136.0757 C8H10NO+ 1 136.0757 0.09
144.001 C12+ 1 143.9995 11.04
147.0678 C9H9NO+ 1 147.0679 -0.35
148.0757 C9H10NO+ 1 148.0757 0.28
150.0914 C9H12NO+ 1 150.0913 0.72
158.0171 C13H2+ 1 158.0151 12.71
158.0965 C11H12N+ 1 158.0964 0.48
160.0759 C10H10NO+ 1 160.0757 1.23
161.0836 C10H11NO+ 1 161.0835 0.58
162.0914 C10H12NO+ 1 162.0913 0.4
162.1275 C11H16N+ 1 162.1277 -1.25
172.1122 C12H14N+ 1 172.1121 0.58
173.0963 C12H13O+ 1 173.0961 1.16
173.1202 C12H15N+ 1 173.1199 1.48
174.0914 C11H12NO+ 1 174.0913 0.13
174.1278 C12H16N+ 1 174.1277 0.61
175.0993 C11H13NO+ 1 175.0992 0.85
176.1071 C11H14NO+ 1 176.107 0.6
188.1071 C12H14NO+ 1 188.107 0.53
189.1149 C12H15NO+ 1 189.1148 0.47
190.1227 C12H16NO+ 1 190.1226 0.49
201.1277 C14H17O+ 1 201.1274 1.54
202.1228 C13H16NO+ 1 202.1226 0.67
203.1306 C13H17NO+ 1 203.1305 0.84
218.154 C14H20NO+ 1 218.1539 0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
83.0856 11874.4 1
122.0599 11826.8 1
134.0599 35140.5 4
136.0757 32645.9 4
144.001 8327.8 1
147.0678 14148.7 1
148.0757 164297 21
150.0914 8412.8 1
158.0171 33741 4
158.0965 12427.7 1
160.0759 14610.9 1
161.0836 10359.4 1
162.0914 101294.4 13
162.1275 8185.1 1
172.1122 39149.5 5
173.0963 25929.2 3
173.1202 41755.1 5
174.0914 52116.9 6
174.1278 18824.5 2
175.0993 39607.4 5
176.1071 358096.1 46
188.1071 90486.3 11
189.1149 124351.9 16
190.1227 335994.5 43
201.1277 14934.1 1
202.1228 71399.5 9
203.1306 88479.3 11
218.154 7687376 999
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