ACCESSION: MSBNK-HBM4EU-HB000326
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-01b9-0920000000-75c8d98703f42fbb896c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.6
70.0285 C3H4NO+ 1 70.0287 -3.88
72.0806 C4H10N+ 1 72.0808 -2.18
74.0963 C4H12N+ 1 74.0964 -1.92
86.0962 C5H12N+ 1 86.0964 -2.9
100.112 C6H14N+ 1 100.1121 -0.81
116.0494 C8H6N+ 1 116.0495 -0.85
128.0494 C9H6N+ 1 128.0495 -0.6
130.0653 C9H8N+ 1 130.0651 1.06
132.0443 C8H6NO+ 1 132.0444 -0.49
143.0601 C9H7N2+ 1 143.0604 -2.26
143.073 C10H9N+ 1 143.073 0.6
144.0443 C9H6NO+ 1 144.0444 -0.51
145.0521 C9H7NO+ 1 145.0522 -0.82
146.06 C9H8NO+ 1 146.06 -0.61
153.0442 C10H5N2+ 1 153.0447 -3.18
156.0439 C10H6NO+ 1 156.0444 -3.08
157.0891 C11H11N+ 1 157.0886 3.3
158.06 C10H8NO+ 1 158.06 -0.34
159.2074 C6H27N2O2+ 1 159.2067 4.16
160.0757 C10H10NO+ 1 160.0757 -0.25
170.0601 C11H8NO+ 1 170.06 0.43
171.0552 C10H7N2O+ 1 171.0553 -0.62
172.0392 C10H6NO2+ 1 172.0393 -0.48
176.0707 C10H10NO2+ 1 176.0706 0.53
186.0789 C11H10N2O+ 1 186.0788 0.92
187.0864 C11H11N2O+ 1 187.0866 -0.79
200.1069 C13H14NO+ 1 200.107 -0.23
215.0814 C12H11N2O2+ 1 215.0815 -0.59
227.1175 C14H15N2O+ 1 227.1179 -1.86
228.1018 C14H14NO2+ 1 228.1019 -0.55
243.1494 C15H19N2O+ 1 243.1492 1.06
271.1437 C16H19N2O2+ 1 271.1441 -1.35
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.0696 900869.4 128
70.0285 37440 5
72.0806 341267 48
74.0963 361167.7 51
86.0962 48565.6 6
100.112 873115 124
116.0494 7006150.5 999
128.0494 60760.3 8
130.0653 136481.7 19
132.0443 64982 9
143.0601 38132.1 5
143.073 40431.8 5
144.0443 6467393 922
145.0521 152500.7 21
146.06 348870.4 49
153.0442 62414.1 8
156.0439 52443.7 7
157.0891 40512.3 5
158.06 295604.8 42
159.2074 32513.3 4
160.0757 112005.1 15
170.0601 122406.6 17
171.0552 1608896.6 229
172.0392 5358689.5 764
176.0707 40131.1 5
186.0789 47247.4 6
187.0864 450100 64
200.1069 155577.4 22
215.0814 6064588.5 864
227.1175 213076.7 30
228.1018 260949.1 37
243.1494 90344.1 12
271.1437 557172.3 79
//
