ACCESSION: MSBNK-Eawag-EQ365203
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-0970000000-95e3dd12809eada73bd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.41
59.0491 C3H7O+ 1 59.0491 -0.02
71.0856 C5H11+ 1 71.0855 0.47
81.0699 C6H9+ 1 81.0699 0.41
82.0287 C4H4NO+ 1 82.0287 0
83.0492 C5H7O+ 1 83.0491 0.35
83.0855 C6H11+ 1 83.0855 0.16
97.1013 C7H13+ 1 97.1012 1.27
101.0599 C5H9O2+ 1 101.0597 1.52
106.0653 C7H8N+ 1 106.0651 1.27
107.0492 C7H7O+ 1 107.0491 0.74
107.0856 C8H11+ 1 107.0855 0.31
109.1012 C8H13+ 1 109.1012 0.21
111.0441 C6H7O2+ 1 111.0441 0.4
117.0699 C9H9+ 1 117.0699 0.37
120.0809 C8H10N+ 1 120.0808 0.95
122.0601 C7H8NO+ 1 122.06 0.33
130.0651 C9H8N+ 1 130.0651 -0.27
132.0808 C9H10N+ 1 132.0808 0.49
133.0523 C8H7NO+ 1 133.0522 0.86
134.0601 C8H8NO+ 1 134.06 0.52
134.0965 C9H12N+ 1 134.0964 0.78
135.0806 C9H11O+ 1 135.0804 1.1
136.0758 C8H10NO+ 1 136.0757 0.95
137.0836 C8H11NO+ 1 137.0835 0.33
138.0915 C8H12NO+ 1 138.0913 0.79
144.056 C8H6N3+ 1 144.0556 2.54
144.0809 C10H10N+ 1 144.0808 0.79
145.065 C10H9O+ 1 145.0648 1.58
145.089 C10H11N+ 1 145.0886 2.82
145.1013 C11H13+ 1 145.1012 0.78
146.0601 C9H8NO+ 1 146.06 0.61
146.0965 C10H12N+ 1 146.0964 0.51
147.068 C9H9NO+ 1 147.0679 0.71
147.0807 C10H11O+ 1 147.0804 1.55
148.0758 C9H10NO+ 1 148.0757 0.67
149.0963 C10H13O+ 1 149.0961 1.67
150.0915 C9H12NO+ 1 150.0913 0.8
155.0856 C12H11+ 1 155.0855 0.28
157.0889 C11H11N+ 1 157.0886 2.03
158.0723 C11H10O+ 1 158.0726 -2.25
158.0965 C11H12N+ 1 158.0964 0.72
159.0806 C11H11O+ 1 159.0804 1.19
159.1046 C11H13N+ 1 159.1043 2.01
160.0759 C10H10NO+ 1 160.0757 1.06
161.0836 C10H11NO+ 1 161.0835 0.77
161.1201 C11H15N+ 1 161.1199 1.42
162.0915 C10H12NO+ 1 162.0913 0.74
162.1278 C11H16N+ 1 162.1277 0.58
163.0992 C10H13NO+ 1 163.0992 0.4
172.1122 C12H14N+ 1 172.1121 0.66
173.0963 C12H13O+ 1 173.0961 1.44
173.1201 C12H15N+ 1 173.1199 1.15
174.0915 C11H12NO+ 1 174.0913 0.74
174.1278 C12H16N+ 1 174.1277 0.43
175.0993 C11H13NO+ 1 175.0992 1.05
176.1071 C11H14NO+ 1 176.107 0.91
188.1072 C12H14NO+ 1 188.107 0.9
189.115 C12H15NO+ 1 189.1148 0.76
190.1228 C12H16NO+ 1 190.1226 0.73
201.1273 C14H17O+ 1 201.1274 -0.65
202.1228 C13H16NO+ 1 202.1226 0.64
203.0944 C12H13NO2+ 1 203.0941 1.72
203.1308 C13H17NO+ 1 203.1305 1.7
216.1387 C14H18NO+ 1 216.1383 1.94
218.1541 C14H20NO+ 1 218.1539 0.87
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
55.0543 44095.3 2
57.0699 108781.1 6
59.0491 17428.7 1
71.0856 23510.4 1
81.0699 54596.9 3
82.0287 18880.2 1
83.0492 20514 1
83.0855 76842.7 4
97.1013 33334.5 2
101.0599 23495 1
106.0653 65163.4 4
107.0492 27218.8 1
107.0856 37082.2 2
109.1012 18520.9 1
111.0441 44147.4 2
117.0699 24135.5 1
120.0809 176526 11
122.0601 169027.5 10
130.0651 29883.3 1
132.0808 32291.3 2
133.0523 56799.5 3
134.0601 639781.4 40
134.0965 77293.4 4
135.0806 27644.4 1
136.0758 242837.5 15
137.0836 56572.6 3
138.0915 28739 1
144.056 19172.6 1
144.0809 84306.3 5
145.065 61384.6 3
145.089 23458.9 1
145.1013 133574.9 8
146.0601 108883.7 6
146.0965 36066.5 2
147.068 330713.6 21
147.0807 17289.6 1
148.0758 2824766.2 179
149.0963 20650.3 1
150.0915 130336.5 8
155.0856 18229.1 1
157.0889 64606.8 4
158.0723 76391.4 4
158.0965 313913.7 20
159.0806 16731.7 1
159.1046 33106.2 2
160.0759 384920.5 24
161.0836 325147.2 20
161.1201 50564.4 3
162.0915 1191583.4 75
162.1278 161873.2 10
163.0992 24408.8 1
172.1122 340421.4 21
173.0963 344407.7 21
173.1201 485852.7 30
174.0915 1266648.8 80
174.1278 137670.9 8
175.0993 674787.7 42
176.1071 2612468 166
188.1072 1602741.4 102
189.115 1401469.9 89
190.1228 3793589.5 241
201.1273 86136.9 5
202.1228 1570814.8 100
203.0944 46030.1 2
203.1308 805482.8 51
216.1387 24520.8 1
218.1541 15678621 999
//
