ACCESSION: MSBNK-HBM4EU-HB000335
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 120%; 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 120% (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-1900000000-1b29cd9ec7e66bca96cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0697 C4H9+ 1 57.0699 -3.41
72.0807 C4H10N+ 1 72.0808 -0.99
74.0964 C4H12N+ 1 74.0964 0.2
86.0966 C5H12N+ 1 86.0964 2.39
89.0386 C7H5+ 1 89.0386 0.55
100.1122 C6H14N+ 1 100.1121 1.37
115.0543 C9H7+ 1 115.0542 1.01
116.0495 C8H6N+ 1 116.0495 0.45
117.0574 C8H7N+ 1 117.0573 0.93
118.0656 C8H8N+ 1 118.0651 4.04
128.0496 C9H6N+ 1 128.0495 0.72
129.0446 C8H5N2+ 1 129.0447 -1.16
130.0654 C9H8N+ 1 130.0651 2.34
132.0446 C8H6NO+ 1 132.0444 1.88
134.0601 C8H8NO+ 1 134.06 0.36
142.0649 C10H8N+ 1 142.0651 -1.45
143.0369 C9H5NO+ 1 143.0366 2.04
143.0606 C9H7N2+ 1 143.0604 1.36
143.0731 C10H9N+ 1 143.073 1.23
144.0444 C9H6NO+ 1 144.0444 0.33
145.0523 C9H7NO+ 1 145.0522 0.33
146.0599 C9H8NO+ 1 146.06 -0.71
153.0447 C10H5N2+ 1 153.0447 -0.06
157.0893 C11H11N+ 1 157.0886 4.54
167.0735 C12H9N+ 1 167.073 3.26
171.0555 C10H7N2O+ 1 171.0553 1.42
172.0394 C10H6NO2+ 1 172.0393 0.58
215.0804 C12H11N2O2+ 1 215.0815 -4.91
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0697 292061.2 13
72.0807 249619.9 11
74.0964 84708.6 3
86.0966 55004.9 2
89.0386 2537433 117
100.1122 115111 5
115.0543 91446.5 4
116.0495 21608474 999
117.0574 107637 4
118.0656 43429.3 2
128.0496 230282 10
129.0446 67741.3 3
130.0654 219849.5 10
132.0446 56428.4 2
134.0601 446418.6 20
142.0649 66302.6 3
143.0369 105025 4
143.0606 80597.2 3
143.0731 83777.5 3
144.0444 1068321.5 49
145.0523 248640.7 11
146.0599 49210.5 2
153.0447 395611.7 18
157.0893 44927.2 2
167.0735 51523.8 2
171.0555 248757.5 11
172.0394 70579 3
215.0804 40524.8 1
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