MassBank Record: HB000348

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Dibucaine; LC-ESI-ITFT; MS2; CE: 145%; R=15000; [M+H]+

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

ACCESSION: HB000348
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-014r-5900000000-5f4d331e2779d48276e0
PK$ANNOTATION: 63.0227 C5H3+ 1 63.0229 -3.29
  72.0807 C4H10N+ 1 72.0808 -1.37
  89.0386 C7H5+ 1 89.0386 -0.27
  90.0338 C6H4N+ 1 90.0338 -0.66
  90.0463 C7H6+ 1 90.0464 -1.2
  115.0416 C8H5N+ 1 115.0417 -0.26
  115.0541 C9H7+ 1 115.0542 -1.22
  116.0494 C8H6N+ 1 116.0495 -0.38
  117.057 C8H7N+ 1 117.0573 -2.19
  128.0497 C9H6N+ 1 128.0495 1.84
  129.0447 C8H5N2+ 1 129.0447 -0.26
  134.0599 C8H8NO+ 1 134.06 -1.26
  143.036 C9H5NO+ 1 143.0366 -3.62
  144.0443 C9H6NO+ 1 144.0444 -0.65
  153.0443 C10H5N2+ 1 153.0447 -3.03
  154.0399 C9H4N3+ 1 154.04 -0.61
  171.0548 C10H7N2O+ 1 171.0553 -2.85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.0227 125624.0 15.0
  72.0807 63721.0 7.0
  89.0386 4933170.0 594.0
  90.0338 173848.0 20.0
  90.0463 60330.3984375 7.0
  115.0416 89269.8984375 10.0
  115.0541 62596.0 7.0
  116.0494 8295350.0 999.0
  117.057 108746.0 13.0
  128.0497 77710.796875 9.0
  129.0447 97656.796875 11.0
  134.0599 252754.0 30.0
  143.036 42791.80078125 5.0
  144.0443 85816.703125 10.0
  153.0443 63244.19921875 7.0
  154.0399 124909.0 15.0
  171.0548 39385.3984375 4.0
//