ACCESSION: MSBNK-HBM4EU-HB000321
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
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$EXACT_MASS: 343.2260
CH$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$LINK: CHEBI
247956
CH$LINK: KEGG
D00733
CH$LINK: PUBCHEM
CID:3025
CH$LINK: INCHIKEY
PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2917
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.748 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.2335
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-01b9-0940000000-bc81ac95cd9f5ea9fe0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0285 C3H4NO+ 1 70.0287 -3.2
72.0806 C4H10N+ 1 72.0808 -2.71
74.0963 C4H12N+ 1 74.0964 -1.63
86.0961 C5H12N+ 1 86.0964 -3.84
100.1121 C6H14N+ 1 100.1121 0.12
116.0495 C8H6N+ 1 116.0495 0.03
128.0493 C9H6N+ 1 128.0495 -1.55
130.0651 C9H8N+ 1 130.0651 -0.58
132.044 C8H6NO+ 1 132.0444 -2.7
144.0444 C9H6NO+ 1 144.0444 -0.01
145.0518 C9H7NO+ 1 145.0522 -2.86
146.0601 C9H8NO+ 1 146.06 0.08
156.0448 C10H6NO+ 1 156.0444 2.94
157.0886 C11H11N+ 1 157.0886 0.25
158.06 C10H8NO+ 1 158.06 -0.09
160.0756 C10H10NO+ 1 160.0757 -0.38
170.0604 C11H8NO+ 1 170.06 2.29
171.0553 C10H7N2O+ 1 171.0553 0.08
172.0393 C10H6NO2+ 1 172.0393 -0.06
176.0701 C10H10NO2+ 1 176.0706 -2.78
182.0966 C13H12N+ 1 182.0964 1.22
183.1044 C13H13N+ 1 183.1043 0.9
186.0794 C11H10N2O+ 1 186.0788 3.29
187.0865 C11H11N2O+ 1 187.0866 -0.47
200.1068 C13H14NO+ 1 200.107 -1.17
215.0815 C12H11N2O2+ 1 215.0815 0.06
227.1177 C14H15N2O+ 1 227.1179 -0.63
228.1018 C14H14NO2+ 1 228.1019 -0.59
271.144 C16H19N2O2+ 1 271.1441 -0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
70.0285 37561.3 5
72.0806 207528.4 30
74.0963 362551.7 52
86.0961 30284.6 4
100.1121 792056 115
116.0495 3733318.5 545
128.0493 38033.7 5
130.0651 68981.2 10
132.044 51813.2 7
144.0444 4258703 622
145.0518 64544.9 9
146.0601 250156.1 36
156.0448 46864.2 6
157.0886 42158.5 6
158.06 237442.9 34
160.0756 70739.5 10
170.0604 62330.1 9
171.0553 1181743.9 172
172.0393 4425911.5 646
176.0701 39896.1 5
182.0966 63548.3 9
183.1044 47627 6
186.0794 31201.4 4
187.0865 306899.6 44
200.1068 154274.3 22
215.0815 6837736 999
227.1177 232651.1 33
228.1018 421037.2 61
271.144 1098246.5 160
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