ACCESSION: MSBNK-HBM4EU-HB000338
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 115%; 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 115% (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$CHROMATOGRAPHY: RETENTION_TIME 8.735 min
AC$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-0900000000-5b19a3fbdbf402e22025
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0806 C4H10N+ 1 72.0808 -2.88
74.0963 C4H12N+ 1 74.0964 -2.01
86.096 C5H12N+ 1 86.0964 -4.43
89.0385 C7H5+ 1 89.0386 -0.78
100.1122 C6H14N+ 1 100.1121 1.05
115.0543 C9H7+ 1 115.0542 0.49
116.0494 C8H6N+ 1 116.0495 -0.79
117.057 C8H7N+ 1 117.0573 -2.98
118.0651 C8H8N+ 1 118.0651 -0.03
128.0495 C9H6N+ 1 128.0495 -0.01
130.065 C9H8N+ 1 130.0651 -0.84
132.0447 C8H6NO+ 1 132.0444 2.48
134.06 C8H8NO+ 1 134.06 -0.62
142.0656 C10H8N+ 1 142.0651 3.26
143.0364 C9H5NO+ 1 143.0366 -1.18
143.0603 C9H7N2+ 1 143.0604 -0.79
143.0729 C10H9N+ 1 143.073 -0.28
144.0443 C9H6NO+ 1 144.0444 -0.75
145.0522 C9H7NO+ 1 145.0522 -0.43
146.0599 C9H8NO+ 1 146.06 -1.15
153.0446 C10H5N2+ 1 153.0447 -0.94
154.04 C9H4N3+ 1 154.04 0.19
169.0073 C14H+ 1 169.0073 0.41
170.06 C11H8NO+ 1 170.06 -0.32
171.0553 C10H7N2O+ 1 171.0553 -0.11
172.0394 C10H6NO2+ 1 172.0393 0.29
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
72.0806 226895.2 11
74.0963 103281.3 5
86.096 47563.5 2
89.0385 1404234.9 69
100.1122 82889.3 4
115.0543 97332.6 4
116.0494 20065984 999
117.057 84616.9 4
118.0651 53394.8 2
128.0495 245211.4 12
130.065 175669.9 8
132.0447 46537.6 2
134.06 337286.2 16
142.0656 55617.4 2
143.0364 54228.7 2
143.0603 78311.4 3
143.0729 74154.1 3
144.0443 1358951.5 67
145.0522 271484.8 13
146.0599 94740.2 4
153.0446 344035.7 17
154.04 77345.8 3
169.0073 43448.9 2
170.06 61549.8 3
171.0553 372186.7 18
172.0394 96310.5 4
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