MassBank Record: HB000343

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Dibucaine; LC-ESI-ITFT; MS2; CE: 140%; R=15000; [M+H]+

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

ACCESSION: HB000343
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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 8.751 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$SPLASH: splash10-014i-3900000000-048a75587dbcb3000384
PK$ANNOTATION: 57.0696 C4H9+ 1 57.0699 -4.08
  63.0227 C5H3+ 1 63.0229 -3.29
  72.0807 C4H10N+ 1 72.0808 -1.7
  89.0385 C7H5+ 1 89.0386 -0.43
  90.0338 C6H4N+ 1 90.0338 -0.41
  115.0416 C8H5N+ 1 115.0417 -0.7
  115.0538 C9H7+ 1 115.0542 -3.51
  116.0494 C8H6N+ 1 116.0495 -0.49
  117.0571 C8H7N+ 1 117.0573 -1.31
  128.0494 C9H6N+ 1 128.0495 -0.25
  129.0446 C8H5N2+ 1 129.0447 -0.58
  130.0653 C9H8N+ 1 130.0651 1.39
  134.06 C8H8NO+ 1 134.06 -0.07
  143.0367 C9H5NO+ 1 143.0366 0.66
  144.0443 C9H6NO+ 1 144.0444 -0.3
  145.0521 C9H7NO+ 1 145.0522 -0.62
  153.0445 C10H5N2+ 1 153.0447 -1.63
  154.0398 C9H4N3+ 1 154.04 -0.99
  171.055 C10H7N2O+ 1 171.0553 -1.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0696 64854.6015625 6.0
  63.0227 62624.8984375 6.0
  72.0807 48721.3984375 4.0
  89.0385 4477460.0 451.0
  90.0338 100102.0 10.0
  115.0416 102972.0 10.0
  115.0538 66542.703125 6.0
  116.0494 9913640.0 999.0
  117.0571 97522.1015625 9.0
  128.0494 98639.6015625 9.0
  129.0446 59170.3984375 5.0
  130.0653 85214.703125 8.0
  134.06 291264.0 29.0
  143.0367 68357.203125 6.0
  144.0443 177200.0 17.0
  145.0521 85380.1015625 8.0
  153.0445 163506.0 16.0
  154.0398 86153.796875 8.0
  171.055 42678.8984375 4.0
//