ACCESSION: MSBNK-Eawag-EQ365202
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3652
CH$NAME: Ethoxyquin
CH$NAME: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO
CH$EXACT_MASS: 217.14666
CH$SMILES: CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
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
CH$LINK: COMPTOX
DTXSID9020582
AC$INSTRUMENT: Q Exactive Plus 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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0090000000-4e661aa96345ca11a4dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0601 C8H8NO+ 1 134.06 0.52
136.0757 C8H10NO+ 1 136.0757 0.36
148.0758 C9H10NO+ 1 148.0757 0.74
158.0965 C11H12N+ 1 158.0964 0.22
160.0753 C10H10NO+ 1 160.0757 -2.75
162.0914 C10H12NO+ 1 162.0913 0.61
172.1122 C12H14N+ 1 172.1121 0.9
173.0964 C12H13O+ 1 173.0961 1.84
173.1201 C12H15N+ 1 173.1199 0.92
174.0915 C11H12NO+ 1 174.0913 0.92
174.1281 C12H16N+ 1 174.1277 2.21
175.0994 C11H13NO+ 1 175.0992 1.23
176.1072 C11H14NO+ 1 176.107 1.08
188.107 C12H14NO+ 1 188.107 0.16
189.1149 C12H15NO+ 1 189.1148 0.29
190.1228 C12H16NO+ 1 190.1226 0.73
201.1273 C14H17O+ 1 201.1274 -0.55
202.1225 C13H16NO+ 1 202.1226 -0.6
203.0945 C12H13NO2+ 1 203.0941 1.97
203.1314 C13H17NO+ 1 203.1305 4.5
218.1541 C14H20NO+ 1 218.1539 0.73
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
134.0601 78660 2
136.0757 86185.5 2
148.0758 423617.2 11
158.0965 45848.6 1
160.0753 38800.8 1
162.0914 309448.9 8
172.1122 120230.2 3
173.0964 83858.7 2
173.1201 111860.8 3
174.0915 136513.1 3
174.1281 66400.2 1
175.0994 87441.7 2
176.1072 1011938.3 27
188.107 210833.2 5
189.1149 339650.9 9
190.1228 928423.2 25
201.1273 51243.1 1
202.1225 210558.8 5
203.0945 42842.2 1
203.1314 247678.6 6
218.1541 36171836 999
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