ACCESSION: MSBNK-HBM4EU-HB000333
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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-0900000000-2f841ca0e05932be0f54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.74
72.0806 C4H10N+ 1 72.0808 -1.94
74.0964 C4H12N+ 1 74.0964 -0.83
89.0385 C7H5+ 1 89.0386 -0.48
100.112 C6H14N+ 1 100.1121 -0.31
115.0544 C9H7+ 1 115.0542 1.54
116.0494 C8H6N+ 1 116.0495 -0.53
117.0572 C8H7N+ 1 117.0573 -1.03
118.0657 C8H8N+ 1 118.0651 4.55
128.0495 C9H6N+ 1 128.0495 0.48
129.0448 C8H5N2+ 1 129.0447 0.97
130.0652 C9H8N+ 1 130.0651 0.34
134.06 C8H8NO+ 1 134.06 -0.1
142.0648 C10H8N+ 1 142.0651 -2.42
143.0363 C9H5NO+ 1 143.0366 -2.12
143.0603 C9H7N2+ 1 143.0604 -0.56
143.0728 C10H9N+ 1 143.073 -1.22
144.0443 C9H6NO+ 1 144.0444 -0.51
145.052 C9H7NO+ 1 145.0522 -1.45
146.0596 C9H8NO+ 1 146.06 -2.9
153.0448 C10H5N2+ 1 153.0447 0.53
157.0884 C11H11N+ 1 157.0886 -1.39
160.0757 C10H10NO+ 1 160.0757 0.15
167.0722 C12H9N+ 1 167.073 -4.51
169.0764 C11H9N2+ 1 169.076 1.99
170.0601 C11H8NO+ 1 170.06 0.15
171.0552 C10H7N2O+ 1 171.0553 -0.81
172.0392 C10H6NO2+ 1 172.0393 -0.49
215.0819 C12H11N2O2+ 1 215.0815 1.97
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
57.0696 470846.6 23
72.0806 222152.8 11
74.0964 142688.9 7
89.0385 911246.1 45
100.112 174213.8 8
115.0544 85145.6 4
116.0494 19972862 999
117.0572 105387.5 5
118.0657 62063.3 3
128.0495 242872.2 12
129.0448 52366.5 2
130.0652 141893.3 7
134.06 279168.4 13
142.0648 51392.8 2
143.0363 120738.9 6
143.0603 96977.5 4
143.0728 54522.4 2
144.0443 1824425.4 91
145.052 220120.4 11
146.0596 60436.1 3
153.0448 295837.5 14
157.0884 56270.2 2
160.0757 38074.7 1
167.0722 48506.5 2
169.0764 35760.1 1
170.0601 46448.9 2
171.0552 511742.5 25
172.0392 291320.8 14
215.0819 48748.4 2
//
