MassBank Record: HB002655

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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$EXACT_MASS: 343.226
CH$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 5.199999809265137 2.0
  72.0826 3.0999999046325684 1.0
  74.0983 36.70000076293945 15.0
  89.0399 2.200000047683716 1.0
  100.1132 44.5 18.0
  116.0504 140.5 56.0
  128.0505 3.5999999046325684 1.0
  130.066 5.0 2.0
  132.0453 2.0999999046325684 1.0
  135.0814 1.600000023841858 1.0
  143.0728 1.600000023841858 1.0
  144.0453 175.0 70.0
  145.0531 3.5 1.0
  146.0608 15.0 6.0
  153.0458 7.300000190734863 3.0
  157.0896 2.799999952316284 1.0
  158.0609 14.100000381469727 6.0
  160.0766 3.0999999046325684 1.0
  167.074 1.7000000476837158 1.0
  169.0768 1.399999976158142 1.0
  170.0973 2.5 1.0
  171.0564 53.29999923706055 21.0
  172.0403 251.5 100.0
  182.0975 7.0 3.0
  183.1057 2.0 1.0
  187.0877 17.5 7.0
  198.1292 1.399999976158142 1.0
  199.1243 1.7999999523162842 1.0
  200.1081 18.100000381469727 7.0
  202.1238 9.399999618530273 4.0
  215.0829 1381.4000244140625 552.0
  225.14 4.400000095367432 2.0
  227.1194 42.599998474121094 17.0
  228.1034 97.5999984741211 39.0
  241.2371 2.0999999046325684 1.0
  243.1506 11.100000381469727 4.0
  271.1463 2500.199951171875 999.0
  288.1726 4.300000190734863 2.0
  344.2333 67.9000015258789 27.0
//