ACCESSION: MSBNK-Eawag-EQ329404
RECORD_TITLE: Dibucaine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3294
CH$NAME: Dibucaine
CH$NAME: 2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H29N3O2
CH$EXACT_MASS: 343.22598
CH$SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
CH$IUPAC: InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
CH$LINK: CAS
85-79-0
CH$LINK: KEGG
D00733
CH$LINK: PUBCHEM
CID:3025
CH$LINK: INCHIKEY
PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2917
CH$LINK: COMPTOX
DTXSID3045271
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.2337
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-01b9-0960000000-48d5c97824dd28e11f73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.11
70.0288 C3H4NO+ 1 70.0287 0.28
72.0808 C4H10N+ 1 72.0808 -0.22
74.0964 C4H12N+ 1 74.0964 0.06
86.0964 C5H12N+ 1 86.0964 -0.53
89.0383 C7H5+ 1 89.0386 -3.33
100.1121 C6H14N+ 1 100.1121 0.34
116.0495 C8H6N+ 1 116.0495 -0.13
118.0652 C8H8N+ 1 118.0651 0.29
128.0493 C9H6N+ 1 128.0495 -1.76
130.0652 C9H8N+ 1 130.0651 0.57
132.0443 C8H6NO+ 1 132.0444 -0.53
134.0601 C8H8NO+ 1 134.06 0.67
143.0608 C9H7N2+ 1 143.0604 3.04
143.0731 C10H9N+ 1 143.073 0.97
144.0445 C9H6NO+ 1 144.0444 0.69
145.0523 C9H7NO+ 1 145.0522 0.58
146.0601 C9H8NO+ 1 146.06 0.27
153.0448 C10H5N2+ 1 153.0447 0.43
154.0653 C11H8N+ 1 154.0651 1
156.0445 C10H6NO+ 1 156.0444 0.9
157.0886 C11H11N+ 1 157.0886 0.19
158.0601 C10H8NO+ 1 158.06 0.5
158.0966 C11H12N+ 1 158.0964 1.29
159.0679 C10H9NO+ 1 159.0679 0.09
159.0918 C10H11N2+ 1 159.0917 0.85
160.0758 C10H10NO+ 1 160.0757 0.44
162.055 C9H8NO2+ 1 162.055 0.09
167.073 C12H9N+ 1 167.073 0.47
169.0762 C11H9N2+ 1 169.076 0.86
170.0602 C11H8NO+ 1 170.06 0.88
170.0965 C12H12N+ 1 170.0964 0.49
171.0554 C10H7N2O+ 1 171.0553 0.59
172.0393 C10H6NO2+ 1 172.0393 0.03
173.0832 C11H11NO+ 1 173.0835 -2.05
176.0707 C10H10NO2+ 1 176.0706 0.31
182.0966 C13H12N+ 1 182.0964 0.79
183.1042 C13H13N+ 1 183.1043 -0.28
184.0759 C12H10NO+ 1 184.0757 1.25
185.0836 C12H11NO+ 1 185.0835 0.67
186.0791 C11H10N2O+ 1 186.0788 1.86
187.0867 C11H11N2O+ 1 187.0866 0.48
189.066 C10H9N2O2+ 1 189.0659 0.88
197.071 C12H9N2O+ 1 197.0709 0.51
198.1278 C14H16N+ 1 198.1277 0.22
199.0867 C12H11N2O+ 1 199.0866 0.51
199.1231 C13H15N2+ 1 199.123 0.38
200.107 C13H14NO+ 1 200.107 0.05
202.1228 C13H16NO+ 1 202.1226 0.94
209.1076 C14H13N2+ 1 209.1073 1.32
215.0817 C12H11N2O2+ 1 215.0815 0.73
225.1386 C15H17N2+ 1 225.1386 -0.16
227.1179 C14H15N2O+ 1 227.1179 0.09
228.1019 C14H14NO2+ 1 228.1019 -0.07
243.1493 C15H19N2O+ 1 243.1492 0.33
245.1288 C14H17N2O2+ 1 245.1285 1.37
253.1336 C16H17N2O+ 1 253.1335 0.32
271.1442 C16H19N2O2+ 1 271.1441 0.32
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
57.0699 9377175 25
70.0288 1913447.4 5
72.0808 9416345 25
74.0964 18458164 50
86.0964 1630483.8 4
89.0383 2050806 5
100.1121 23917078 65
116.0495 129930960 353
118.0652 874701.2 2
128.0493 1805894.2 4
130.0652 4015507.2 10
132.0443 2919597.8 7
134.0601 464053.4 1
143.0608 879613.5 2
143.0731 1433871.5 3
144.0445 202691280 551
145.0523 2165250.8 5
146.0601 15171437 41
153.0448 402887.3 1
154.0653 460093.7 1
156.0445 1460971 3
157.0886 2040805.1 5
158.0601 10478320 28
158.0966 1822724.6 4
159.0679 902299.1 2
159.0918 1153675.5 3
160.0758 3153313.8 8
162.055 3655348.8 9
167.073 1035491.8 2
169.0762 1236539.9 3
170.0602 5138509.5 13
170.0965 2145205 5
171.0554 51722432 140
172.0393 205524640 559
173.0832 405538.2 1
176.0707 1041095.9 2
182.0966 3634669.8 9
183.1042 1038148.9 2
184.0759 451668 1
185.0836 863083.8 2
186.0791 981209.8 2
187.0867 15651580 42
189.066 466450 1
197.071 1038927.2 2
198.1278 1204073.5 3
199.0867 486539.6 1
199.1231 1179267.1 3
200.107 8514278 23
202.1228 3555188.8 9
209.1076 451772.2 1
215.0817 367139904 999
225.1386 2754472.5 7
227.1179 12159771 33
228.1019 20595862 56
243.1493 4709519.5 12
245.1288 414956.5 1
253.1336 2225416.8 6
271.1442 69446480 188
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