MassBank Record: HB002655

Home Search Record Index Data Privacy Imprint

Dibucaine; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+

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

ACCESSION: HB002655
RECORD_TITLE: Dibucaine; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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$EXACT_MASS: 343.2259999999999990905052982270717620849609375
CH$SMILES: CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1
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$LINK: COMPTOX DTXSID3045271
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3025

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-0190000000-3e59959feffca4186377
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0726 5.2 2
  72.0826 3.1 1
  74.0983 36.7 15
  89.0399 2.2 1
  100.1132 44.5 18
  116.0504 140.5 56
  128.0505 3.6 1
  130.066 5 2
  132.0453 2.1 1
  135.0814 1.6 1
  143.0728 1.6 1
  144.0453 175 70
  145.0531 3.5 1
  146.0608 15 6
  153.0458 7.3 3
  157.0896 2.8 1
  158.0609 14.1 6
  160.0766 3.1 1
  167.074 1.7 1
  169.0768 1.4 1
  170.0973 2.5 1
  171.0564 53.3 21
  172.0403 251.5 100
  182.0975 7 3
  183.1057 2 1
  187.0877 17.5 7
  198.1292 1.4 1
  199.1243 1.8 1
  200.1081 18.1 7
  202.1238 9.4 4
  215.0829 1381.4 552
  225.14 4.4 2
  227.1194 42.6 17
  228.1034 97.6 39
  241.2371 2.1 1
  243.1506 11.1 4
  271.1463 2500.2 999
  288.1726 4.3 2
  344.2333 67.9 27
//