ACCESSION: MSBNK-HBM4EU-HB000320
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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$CHROMATOGRAPHY: RETENTION_TIME 8.769 min
AC$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: splash10-01b9-0890000000-9f14dca841139bfa893b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.04
72.0807 C4H10N+ 1 72.0808 -1.27
74.0963 C4H12N+ 1 74.0964 -1.77
86.0962 C5H12N+ 1 86.0964 -2.19
100.112 C6H14N+ 1 100.1121 -0.43
116.0494 C8H6N+ 1 116.0495 -0.42
132.0444 C8H6NO+ 1 132.0444 -0.14
144.0443 C9H6NO+ 1 144.0444 -0.36
146.0599 C9H8NO+ 1 146.06 -0.8
158.06 C10H8NO+ 1 158.06 -0.16
171.0553 C10H7N2O+ 1 171.0553 -0.2
172.0392 C10H6NO2+ 1 172.0393 -0.43
182.0962 C13H12N+ 1 182.0964 -1.06
187.0865 C11H11N2O+ 1 187.0866 -0.37
200.1068 C13H14NO+ 1 200.107 -0.73
202.1225 C13H16NO+ 1 202.1226 -0.47
215.0815 C12H11N2O2+ 1 215.0815 -0.15
225.1387 C15H17N2+ 1 225.1386 0.55
227.1178 C14H15N2O+ 1 227.1179 -0.34
228.1018 C14H14NO2+ 1 228.1019 -0.64
243.1495 C15H19N2O+ 1 243.1492 1.3
253.1334 C16H17N2O+ 1 253.1335 -0.5
271.144 C16H19N2O2+ 1 271.1441 -0.47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0696 676462.6 52
72.0807 232737 17
74.0963 580249.3 44
86.0962 39171.8 3
100.112 1343530.9 103
116.0494 3177578 245
132.0444 62265.8 4
144.0443 4617490 356
146.0599 324547.4 25
158.06 302221.9 23
171.0553 1391307 107
172.0392 6288322 486
182.0962 80191.1 6
187.0865 399605.1 30
200.1068 274831.4 21
202.1225 86827.5 6
215.0815 12924467 999
225.1387 57453.2 4
227.1178 469655.9 36
228.1018 1063218.4 82
243.1495 192653 14
253.1334 93715.2 7
271.144 3372380.2 260
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