MassBank Record: HB002656

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Dibucaine; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

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

ACCESSION: HB002656
RECORD_TITLE: Dibucaine; ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-01b9-0390000000-df2501e780c3eda33483
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  57.0726 10.0 6.0
  69.0724 1.100000023841858 1.0
  70.0307 1.600000023841858 1.0
  72.0828 5.5 3.0
  74.0983 29.200000762939453 18.0
  79.0556 1.2999999523162842 1.0
  86.0977 1.2999999523162842 1.0
  89.0398 4.0 2.0
  93.0713 0.800000011920929 1.0
  97.0658 0.800000011920929 1.0
  100.1131 42.599998474121094 27.0
  115.055 1.2000000476837158 1.0
  116.0503 292.70001220703125 183.0
  117.0578 0.8999999761581421 1.0
  118.0658 2.4000000953674316 2.0
  128.0502 7.199999809265137 5.0
  130.0659 8.300000190734863 5.0
  132.0453 4.599999904632568 3.0
  135.0813 1.2999999523162842 1.0
  142.0659 2.200000047683716 1.0
  143.0734 2.4000000953674316 2.0
  144.0452 345.5 216.0
  145.0529 7.400000095367432 5.0
  146.0607 26.0 16.0
  152.0503 1.7999999523162842 1.0
  153.0454 14.300000190734863 9.0
  154.066 1.7999999523162842 1.0
  156.0813 2.0 1.0
  157.0895 4.300000190734863 3.0
  158.0608 21.600000381469727 13.0
  159.0686 2.4000000953674316 1.0
  160.0764 6.300000190734863 4.0
  167.0736 3.200000047683716 2.0
  169.0769 2.5999999046325684 2.0
  170.097 3.700000047683716 2.0
  171.0561 99.80000305175781 62.0
  172.0401 435.3999938964844 272.0
  172.113 7.199999809265137 4.0
  173.085 1.600000023841858 1.0
  182.0975 9.800000190734863 6.0
  183.1053 3.799999952316284 2.0
  184.113 0.800000011920929 1.0
  185.078 1.600000023841858 1.0
  186.0793 1.2999999523162842 1.0
  187.0875 31.299999237060547 20.0
  197.1198 0.8999999761581421 1.0
  198.1288 2.4000000953674316 1.0
  199.1241 3.0999999046325684 2.0
  200.1078 25.299999237060547 16.0
  202.1237 11.100000381469727 7.0
  209.1079 1.100000023841858 1.0
  215.0827 1598.9000244140625 999.0
  225.1397 6.300000190734863 4.0
  227.1192 49.29999923706055 31.0
  228.1032 100.30000305175781 63.0
  241.2371 1.2000000476837158 1.0
  243.1505 14.600000381469727 9.0
  271.1458 1369.9000244140625 856.0
  288.1723 1.2000000476837158 1.0
  344.2333 8.100000381469727 5.0
//