ACCESSION: MSBNK-Eawag-EQ329406
RECORD_TITLE: Dibucaine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-0900000000-b4f898603ef48a2b9e29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.28
70.0288 C3H4NO+ 1 70.0287 1.14
72.0808 C4H10N+ 1 72.0808 -0.22
74.0964 C4H12N+ 1 74.0964 0.06
86.0964 C5H12N+ 1 86.0964 -0.18
89.0386 C7H5+ 1 89.0386 -0.07
91.0543 C7H7+ 1 91.0542 0.37
100.1121 C6H14N+ 1 100.1121 0.34
103.0542 C8H7+ 1 103.0542 -0.55
115.0414 C8H5N+ 1 115.0417 -1.74
115.0545 C9H7+ 1 115.0542 2.12
116.0495 C8H6N+ 1 116.0495 0.04
117.0572 C8H7N+ 1 117.0573 -1.12
118.0652 C8H8N+ 1 118.0651 0.38
128.0495 C9H6N+ 1 128.0495 -0.12
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0652 C9H8N+ 1 130.0651 0.49
132.0443 C8H6NO+ 1 132.0444 -0.53
132.0808 C9H10N+ 1 132.0808 0.49
134.06 C8H8NO+ 1 134.06 0
142.0653 C10H8N+ 1 142.0651 1.16
143.0365 C9H5NO+ 1 143.0366 -0.67
143.0605 C9H7N2+ 1 143.0604 1.09
143.073 C10H9N+ 1 143.073 0.62
144.0445 C9H6NO+ 1 144.0444 0.62
145.0524 C9H7NO+ 1 145.0522 1
146.06 C9H8NO+ 1 146.06 0.07
149.0471 C8H7NO2+ 1 149.0471 -0.13
153.0448 C10H5N2+ 1 153.0447 0.62
154.065 C11H8N+ 1 154.0651 -1.08
155.0604 C10H7N2+ 1 155.0604 0.1
156.0808 C11H10N+ 1 156.0808 0.09
157.0888 C11H11N+ 1 157.0886 1.2
158.0603 C10H8NO+ 1 158.06 1.52
159.068 C10H9NO+ 1 159.0679 1.1
159.0918 C10H11N2+ 1 159.0917 0.66
160.0757 C10H10NO+ 1 160.0757 0.12
162.0548 C9H8NO2+ 1 162.055 -0.77
167.073 C12H9N+ 1 167.073 0.3
168.0808 C12H10N+ 1 168.0808 -0.09
169.0759 C11H9N2+ 1 169.076 -0.92
170.06 C11H8NO+ 1 170.06 -0.06
171.0553 C10H7N2O+ 1 171.0553 0.12
172.0393 C10H6NO2+ 1 172.0393 0.03
177.042 C9H7NO3+ 1 177.042 -0.36
182.0967 C13H12N+ 1 182.0964 1.62
185.0711 C11H9N2O+ 1 185.0709 0.65
186.0789 C11H10N2O+ 1 186.0788 0.62
187.0867 C11H11N2O+ 1 187.0866 0.81
200.107 C13H14NO+ 1 200.107 0.25
215.0817 C12H11N2O2+ 1 215.0815 0.77
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
57.0699 5314760 8
70.0288 1509546.2 2
72.0808 7116926.5 10
74.0964 4999693 7
86.0964 875436.2 1
89.0386 31032012 47
91.0543 1152636.4 1
100.1121 5804072 8
103.0542 1492244.1 2
115.0414 1053077.9 1
115.0545 2592226 3
116.0495 649629376 999
117.0572 2022046.9 3
118.0652 2664481.8 4
128.0495 9617212 14
129.0447 762208 1
130.0652 8204445 12
132.0443 2062981.8 3
132.0808 1115914.2 1
134.06 9839628 15
142.0653 2618918.5 4
143.0365 2115751.2 3
143.0605 4519318 6
143.073 2134207 3
144.0445 104967400 161
145.0524 6311608.5 9
146.06 7299611 11
149.0471 1474912.8 2
153.0448 8971090 13
154.065 980997.8 1
155.0604 828835.5 1
156.0808 916337.2 1
157.0888 1687253.4 2
158.0603 2564586.8 3
159.068 1815393.5 2
159.0918 943224.6 1
160.0757 3359051.8 5
162.0548 1132219 1
167.073 1750130.8 2
168.0808 1059661.5 1
169.0759 1897314.2 2
170.06 4388098.5 6
171.0553 35362860 54
172.0393 24574882 37
177.042 1496732.9 2
182.0967 993888.1 1
185.0711 882294.9 1
186.0789 1366298.9 2
187.0867 2657669.8 4
200.107 1046191.8 1
215.0817 8630366 13
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