ACCESSION: MSBNK-HBM4EU-HB000340
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 125%; 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 125% (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-1900000000-6cc51daebe7e7a950914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0805 C4H10N+ 1 72.0808 -3.51
74.0961 C4H12N+ 1 74.0964 -4.59
89.0385 C7H5+ 1 89.0386 -0.69
100.1121 C6H14N+ 1 100.1121 -0.25
115.0541 C9H7+ 1 115.0542 -1.17
116.0494 C8H6N+ 1 116.0495 -0.66
117.0572 C8H7N+ 1 117.0573 -1.22
128.0494 C9H6N+ 1 128.0495 -0.6
130.065 C9H8N+ 1 130.0651 -0.6
132.0444 C8H6NO+ 1 132.0444 -0.06
134.0599 C8H8NO+ 1 134.06 -0.73
142.065 C10H8N+ 1 142.0651 -0.82
143.0364 C9H5NO+ 1 143.0366 -1.29
143.0604 C9H7N2+ 1 143.0604 0.49
143.0726 C10H9N+ 1 143.073 -2.52
144.0443 C9H6NO+ 1 144.0444 -0.64
145.0519 C9H7NO+ 1 145.0522 -1.9
146.0601 C9H8NO+ 1 146.06 0.73
153.0447 C10H5N2+ 1 153.0447 -0.44
154.0396 C9H4N3+ 1 154.04 -2.59
170.0599 C11H8NO+ 1 170.06 -0.77
171.0551 C10H7N2O+ 1 171.0553 -1.09
172.0394 C10H6NO2+ 1 172.0393 0.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
72.0805 170887.7 8
74.0961 66528.6 3
89.0385 3579828.5 171
100.1121 59772.3 2
115.0541 95745.9 4
116.0494 20833770 999
117.0572 131742 6
128.0494 195648.3 9
130.065 164424.8 7
132.0444 49598.9 2
134.0599 511061.2 24
142.065 54415.9 2
143.0364 100210.7 4
143.0604 45008.7 2
143.0726 72309.6 3
144.0443 717558.8 34
145.0519 205351.9 9
146.0601 52793 2
153.0447 346128.8 16
154.0396 82087.1 3
170.0599 42791.3 2
171.0551 169083.9 8
172.0394 57659.2 2
//
