ACCESSION: MSBNK-HBM4EU-HB000331
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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$CHROMATOGRAPHY: RETENTION_TIME 8.747 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.2333
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-c112c2968b3f435f2e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.28
72.0807 C4H10N+ 1 72.0808 -1.41
74.0963 C4H12N+ 1 74.0964 -1.35
86.0964 C5H12N+ 1 86.0964 -0.8
89.0386 C7H5+ 1 89.0386 0.72
100.112 C6H14N+ 1 100.1121 -0.76
115.0546 C9H7+ 1 115.0542 2.87
116.0494 C8H6N+ 1 116.0495 -0.27
117.057 C8H7N+ 1 117.0573 -2.46
118.0651 C8H8N+ 1 118.0651 -0.42
128.0495 C9H6N+ 1 128.0495 0.01
130.0651 C9H8N+ 1 130.0651 0.11
132.0442 C8H6NO+ 1 132.0444 -1.35
134.0601 C8H8NO+ 1 134.06 0.24
142.0651 C10H8N+ 1 142.0651 -0.16
143.0368 C9H5NO+ 1 143.0366 1.83
143.0602 C9H7N2+ 1 143.0604 -1.41
143.0729 C10H9N+ 1 143.073 -0.15
144.0444 C9H6NO+ 1 144.0444 -0.2
145.0521 C9H7NO+ 1 145.0522 -0.61
146.0599 C9H8NO+ 1 146.06 -1.23
153.0447 C10H5N2+ 1 153.0447 -0.46
157.0888 C11H11N+ 1 157.0886 1.14
160.0762 C10H10NO+ 1 160.0757 3.39
167.0723 C12H9N+ 1 167.073 -4.14
169.0764 C11H9N2+ 1 169.076 2.44
170.0602 C11H8NO+ 1 170.06 0.95
171.0552 C10H7N2O+ 1 171.0553 -0.27
172.0393 C10H6NO2+ 1 172.0393 -0.04
215.0816 C12H11N2O2+ 1 215.0815 0.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0696 374969.1 36
72.0807 185737.5 17
74.0963 105517.1 10
86.0964 23402.2 2
89.0386 157843.2 15
100.112 149346.8 14
115.0546 28609.9 2
116.0494 10378266 999
117.057 24138.1 2
118.0651 28122.9 2
128.0495 121548.1 11
130.0651 114085.4 10
132.0442 27626.9 2
134.0601 82935.3 7
142.0651 59171.6 5
143.0368 33537.7 3
143.0602 39635.3 3
143.0729 26971.4 2
144.0444 1903467.4 183
145.0521 177804.2 17
146.0599 89320.3 8
153.0447 180785.2 17
157.0888 37601.3 3
160.0762 32651.9 3
167.0723 19382.3 1
169.0764 21845.3 2
170.0602 43171.5 4
171.0552 488009.6 46
172.0393 520593.8 50
215.0816 157900.4 15
//
