ACCESSION: MSBNK-HBM4EU-HB000346
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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 8.749 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$SPLASH: splash10-014i-2900000000-2af68cdf9616115f1892
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.96
  72.0807 C4H10N+ 1 72.0808 -0.63
  89.0386 C7H5+ 1 89.0386 -0.01
  90.0338 C6H4N+ 1 90.0338 -0.57
  90.0461 C7H6+ 1 90.0464 -3.83
  115.0418 C8H5N+ 1 115.0417 0.93
  115.054 C9H7+ 1 115.0542 -1.95
  116.0495 C8H6N+ 1 116.0495 -0.18
  117.0573 C8H7N+ 1 117.0573 0.35
  128.0494 C9H6N+ 1 128.0495 -0.3
  129.0449 C8H5N2+ 1 129.0447 1.04
  134.0601 C8H8NO+ 1 134.06 0.34
  143.0366 C9H5NO+ 1 143.0366 0.11
  144.0443 C9H6NO+ 1 144.0444 -0.44
  153.0447 C10H5N2+ 1 153.0447 -0.04
  154.0398 C9H4N3+ 1 154.04 -0.81
  171.0553 C10H7N2O+ 1 171.0553 -0.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.0228 40817.3 4
  72.0807 79075.7 8
  89.0386 3008879 332
  90.0338 75540.7 8
  90.0461 23408.8 2
  115.0418 33499.1 3
  115.054 45201.5 5
  116.0495 9030230 999
  117.0573 80504.3 8
  128.0494 95647.6 10
  129.0449 63286.8 7
  134.0601 257411 28
  143.0366 40031 4
  144.0443 175625.2 19
  153.0447 119041.8 13
  154.0398 76957.8 8
  171.0553 53279.7 5
//