ACCESSION: MSBNK-HBM4EU-HB000348
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 145%; 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 145% (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$CHROMATOGRAPHY: RETENTION_TIME 8.749 min
AC$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: splash10-014r-5900000000-5f4d331e2779d48276e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.29
72.0807 C4H10N+ 1 72.0808 -1.37
89.0386 C7H5+ 1 89.0386 -0.27
90.0338 C6H4N+ 1 90.0338 -0.66
90.0463 C7H6+ 1 90.0464 -1.2
115.0416 C8H5N+ 1 115.0417 -0.26
115.0541 C9H7+ 1 115.0542 -1.22
116.0494 C8H6N+ 1 116.0495 -0.38
117.057 C8H7N+ 1 117.0573 -2.19
128.0497 C9H6N+ 1 128.0495 1.84
129.0447 C8H5N2+ 1 129.0447 -0.26
134.0599 C8H8NO+ 1 134.06 -1.26
143.036 C9H5NO+ 1 143.0366 -3.62
144.0443 C9H6NO+ 1 144.0444 -0.65
153.0443 C10H5N2+ 1 153.0447 -3.03
154.0399 C9H4N3+ 1 154.04 -0.61
171.0548 C10H7N2O+ 1 171.0553 -2.85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.0227 125624.2 15
72.0807 63721 7
89.0386 4933171.5 594
90.0338 173847.7 20
90.0463 60330.4 7
115.0416 89269.9 10
115.0541 62596 7
116.0494 8295354.5 999
117.057 108745.9 13
128.0497 77710.8 9
129.0447 97656.8 11
134.0599 252754.1 30
143.036 42791.8 5
144.0443 85816.7 10
153.0443 63244.2 7
154.0399 124909 15
171.0548 39385.4 4
//
