ACCESSION: MSBNK-HBM4EU-HB000318
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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$CHROMATOGRAPHY: RETENTION_TIME 8.769 min
AC$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: splash10-00xr-0290000000-e4b688fa61beaf43c9b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0697 C4H9+ 1 57.0699 -3.77
72.0806 C4H10N+ 1 72.0808 -2.54
74.0963 C4H12N+ 1 74.0964 -1.36
100.112 C6H14N+ 1 100.1121 -0.27
116.0495 C8H6N+ 1 116.0495 -0.16
132.0438 C8H6NO+ 1 132.0444 -4.41
144.0444 C9H6NO+ 1 144.0444 -0.15
146.06 C9H8NO+ 1 146.06 -0.49
158.0599 C10H8NO+ 1 158.06 -0.74
171.0553 C10H7N2O+ 1 171.0553 -0.11
172.0393 C10H6NO2+ 1 172.0393 -0.16
182.0959 C13H12N+ 1 182.0964 -2.9
187.0868 C11H11N2O+ 1 187.0866 1.27
200.1069 C13H14NO+ 1 200.107 -0.65
202.1229 C13H16NO+ 1 202.1226 1.26
215.0815 C12H11N2O2+ 1 215.0815 -0.01
225.1389 C15H17N2+ 1 225.1386 1.02
227.1178 C14H15N2O+ 1 227.1179 -0.2
228.1018 C14H14NO2+ 1 228.1019 -0.5
243.1492 C15H19N2O+ 1 243.1492 -0.02
253.1336 C16H17N2O+ 1 253.1335 0.1
271.1441 C16H19N2O2+ 1 271.1441 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0697 254804.6 14
72.0806 148961.7 8
74.0963 900794.2 51
100.112 1837464.5 105
116.0495 966078.8 55
132.0438 38878.1 2
144.0444 1882268.2 108
146.06 212402.1 12
158.0599 265469.5 15
171.0553 715804.4 41
172.0393 3941196.5 226
182.0959 94436.5 5
187.0868 227932.3 13
200.1069 198500.3 11
202.1229 132527.3 7
215.0815 17361398 999
225.1389 75170.1 4
227.1178 713120.5 41
228.1018 1962176.6 112
243.1492 232255.6 13
253.1336 163431.8 9
271.1441 15651002 900
//
