ACCESSION: MSBNK-HBM4EU-HB000323
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 8.748 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.2335
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-0910000000-4b92fa21749eb24ed3da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0284 C3H4NO+ 1 70.0287 -4.94
72.0806 C4H10N+ 1 72.0808 -1.97
74.0963 C4H12N+ 1 74.0964 -1.84
86.0962 C5H12N+ 1 86.0964 -2.51
100.1121 C6H14N+ 1 100.1121 0.12
116.0495 C8H6N+ 1 116.0495 0.03
128.0495 C9H6N+ 1 128.0495 0
130.0651 C9H8N+ 1 130.0651 -0.23
132.0446 C8H6NO+ 1 132.0444 1.69
143.0604 C9H7N2+ 1 143.0604 0.17
143.0729 C10H9N+ 1 143.073 -0.49
144.0444 C9H6NO+ 1 144.0444 0.2
145.0521 C9H7NO+ 1 145.0522 -0.86
146.06 C9H8NO+ 1 146.06 -0.23
153.0448 C10H5N2+ 1 153.0447 0.78
156.0444 C10H6NO+ 1 156.0444 0.01
157.0885 C11H11N+ 1 157.0886 -0.43
158.06 C10H8NO+ 1 158.06 0.01
159.0681 C10H9NO+ 1 159.0679 1.63
160.0756 C10H10NO+ 1 160.0757 -0.38
167.0731 C12H9N+ 1 167.073 0.88
169.0763 C11H9N2+ 1 169.076 1.72
170.0601 C11H8NO+ 1 170.06 0.32
171.0553 C10H7N2O+ 1 171.0553 -0.01
172.0393 C10H6NO2+ 1 172.0393 0.03
176.0706 C10H10NO2+ 1 176.0706 0.08
182.0964 C13H12N+ 1 182.0964 -0.12
183.1046 C13H13N+ 1 183.1043 2.15
185.0717 C11H9N2O+ 1 185.0709 4.19
187.0867 C11H11N2O+ 1 187.0866 0.35
200.1068 C13H14NO+ 1 200.107 -1.02
215.0815 C12H11N2O2+ 1 215.0815 0.2
227.1182 C14H15N2O+ 1 227.1179 1.52
228.1019 C14H14NO2+ 1 228.1019 0.14
271.1433 C16H19N2O2+ 1 271.1441 -2.97
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
70.0284 61544.4 5
72.0806 450885.5 37
74.0963 430289.5 35
86.0962 60099.6 4
100.1121 897125.3 74
116.0495 12017537 999
128.0495 139489.4 11
130.0651 208576.6 17
132.0446 95932.9 7
143.0604 92394.8 7
143.0729 49175.9 4
144.0444 8213474.5 682
145.0521 230775.5 19
146.06 362349.8 30
153.0448 72030.7 5
156.0444 87472.2 7
157.0885 62231.4 5
158.06 285373.2 23
159.0681 55544.4 4
160.0756 148264.8 12
167.0731 48911.6 4
169.0763 49978.4 4
170.0601 160812.2 13
171.0553 2095173.6 174
172.0393 5194530 431
176.0706 49914.7 4
182.0964 78516.5 6
183.1046 63560.5 5
185.0717 52065.3 4
187.0867 382632.5 31
200.1068 191573.1 15
215.0815 4606919 382
227.1182 117809.2 9
228.1019 178646.9 14
271.1433 269994.3 22
//
