ACCESSION: MSBNK-HBM4EU-HB000328
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
AC$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-0900000000-0937ad94b2f4cfa3357a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.66
72.0806 C4H10N+ 1 72.0808 -2.07
74.0963 C4H12N+ 1 74.0964 -1.92
86.0964 C5H12N+ 1 86.0964 0.2
100.112 C6H14N+ 1 100.1121 -0.74
116.0494 C8H6N+ 1 116.0495 -0.98
118.0651 C8H8N+ 1 118.0651 -0.21
128.0494 C9H6N+ 1 128.0495 -0.6
130.065 C9H8N+ 1 130.0651 -1.17
132.044 C8H6NO+ 1 132.0444 -2.92
134.06 C8H8NO+ 1 134.06 -0.35
142.0647 C10H8N+ 1 142.0651 -2.83
143.0604 C9H7N2+ 1 143.0604 0.3
143.0725 C10H9N+ 1 143.073 -2.92
144.0443 C9H6NO+ 1 144.0444 -0.61
145.0519 C9H7NO+ 1 145.0522 -2.29
146.0598 C9H8NO+ 1 146.06 -1.45
153.0447 C10H5N2+ 1 153.0447 -0.28
156.0443 C10H6NO+ 1 156.0444 -0.83
157.0887 C11H11N+ 1 157.0886 0.67
158.0599 C10H8NO+ 1 158.06 -0.92
160.0754 C10H10NO+ 1 160.0757 -1.58
169.0762 C11H9N2+ 1 169.076 1.03
170.0598 C11H8NO+ 1 170.06 -1.18
171.0552 C10H7N2O+ 1 171.0553 -0.71
172.0392 C10H6NO2+ 1 172.0393 -0.66
176.07 C10H10NO2+ 1 176.0706 -3.2
183.1034 C13H13N+ 1 183.1043 -4.59
186.0787 C11H10N2O+ 1 186.0788 -0.56
187.0865 C11H11N2O+ 1 187.0866 -0.63
200.1067 C13H14NO+ 1 200.107 -1.3
215.0813 C12H11N2O2+ 1 215.0815 -0.8
227.1183 C14H15N2O+ 1 227.1179 1.84
228.1022 C14H14NO2+ 1 228.1019 1.26
243.1493 C15H19N2O+ 1 243.1492 0.5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
57.0696 1295674.8 74
72.0806 512519.3 29
74.0963 418616.2 24
86.0964 76194.5 4
100.112 816222.6 47
116.0494 17327828 999
118.0651 69995.6 4
128.0494 214160.8 12
130.065 252386 14
132.044 70867.2 4
134.06 56342.5 3
142.0647 44460.4 2
143.0604 93748.4 5
143.0725 59942.7 3
144.0443 8626443 497
145.0519 309024.7 17
146.0598 371383.8 21
153.0447 173327.4 9
156.0443 47294.2 2
157.0887 71478.8 4
158.0599 215679.2 12
160.0754 146782.5 8
169.0762 81751.9 4
170.0598 193401.4 11
171.0552 2066477.4 119
172.0392 4326861 249
176.07 84350.3 4
183.1034 47024.4 2
186.0787 59060.5 3
187.0865 402428.6 23
200.1067 173616.2 10
215.0813 3040190.8 175
227.1183 65111.9 3
228.1022 56487.8 3
243.1493 53728.2 3
//
