ACCESSION: MSBNK-HBM4EU-HB000330
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.233
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: splash10-014i-0900000000-728b54719a03b6ab9183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.6
70.0285 C3H4NO+ 1 70.0287 -3.33
72.0806 C4H10N+ 1 72.0808 -2.39
74.0962 C4H12N+ 1 74.0964 -2.54
86.0963 C5H12N+ 1 86.0964 -1.66
100.1119 C6H14N+ 1 100.1121 -1.42
116.0494 C8H6N+ 1 116.0495 -1.05
118.065 C8H8N+ 1 118.0651 -1.44
128.0494 C9H6N+ 1 128.0495 -0.36
130.0651 C9H8N+ 1 130.0651 0.01
132.0441 C8H6NO+ 1 132.0444 -2.46
134.06 C8H8NO+ 1 134.06 -0.46
142.0645 C10H8N+ 1 142.0651 -4.44
143.0602 C9H7N2+ 1 143.0604 -0.87
143.0733 C10H9N+ 1 143.073 2.09
144.0443 C9H6NO+ 1 144.0444 -0.82
145.052 C9H7NO+ 1 145.0522 -1.56
146.0598 C9H8NO+ 1 146.06 -1.66
153.0446 C10H5N2+ 1 153.0447 -0.78
157.0887 C11H11N+ 1 157.0886 0.87
158.0603 C10H8NO+ 1 158.06 1.69
160.0758 C10H10NO+ 1 160.0757 0.99
169.0761 C11H9N2+ 1 169.076 0.48
170.06 C11H8NO+ 1 170.06 -0.02
171.0551 C10H7N2O+ 1 171.0553 -0.88
172.0392 C10H6NO2+ 1 172.0393 -0.75
183.1037 C13H13N+ 1 183.1043 -3.17
186.0784 C11H10N2O+ 1 186.0788 -2.04
187.0865 C11H11N2O+ 1 187.0866 -0.3
200.1069 C13H14NO+ 1 200.107 -0.69
215.0813 C12H11N2O2+ 1 215.0815 -0.88
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0696 1086559.1 47
70.0285 45370.6 1
72.0806 524542.9 23
74.0962 291282.8 12
86.0963 74177.2 3
100.1119 495998.9 21
116.0494 22766112 999
118.065 100908.1 4
128.0494 333343.7 14
130.0651 234391.1 10
132.0441 68697.2 3
134.06 157768.8 6
142.0645 83831.6 3
143.0602 107170.1 4
143.0733 85347.7 3
144.0443 6274988 275
145.052 355807.9 15
146.0598 254056.3 11
153.0446 293064.9 12
157.0887 67640.9 2
158.0603 85974.2 3
160.0758 107191.3 4
169.0761 100646.3 4
170.06 128003.7 5
171.0551 1411410 61
172.0392 1815275.5 79
183.1037 45799.6 2
186.0784 87049.3 3
187.0865 175630 7
200.1069 78941.1 3
215.0813 872080.5 38
//
