MassBank Record: HB000346

Home Search Record Index Data Privacy Imprint

Dibucaine; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 343.226
CH$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: CHEMSPIDER 2917
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: KEGG D00733
CH$LINK: PUBCHEM CID:3025

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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-2900000000-2af68cdf9616115f1892
PK$ANNOTATION: 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 40817.30078125 4.0
  72.0807 79075.703125 8.0
  89.0386 3008880.0 332.0
  90.0338 75540.703125 8.0
  90.0461 23408.80078125 2.0
  115.0418 33499.1015625 3.0
  115.054 45201.5 5.0
  116.0495 9030230.0 999.0
  117.0573 80504.296875 8.0
  128.0494 95647.6015625 10.0
  129.0449 63286.80078125 7.0
  134.0601 257411.0 28.0
  143.0366 40031.0 4.0
  144.0443 175625.0 19.0
  153.0447 119042.0 13.0
  154.0398 76957.796875 8.0
  171.0553 53279.69921875 5.0
//