MassBank Record: HB002659

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Dibucaine; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002659
RECORD_TITLE: Dibucaine; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-014i-0930000000-4789b243beef71c4148a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  55.057 0.8999999761581421 1.0
  57.0725 17.200000762939453 21.0
  62.0173 0.4000000059604645 1.0
  63.0252 1.100000023841858 1.0
  67.0557 0.5 1.0
  69.0717 1.2999999523162842 2.0
  70.0309 1.7000000476837158 2.0
  72.0829 6.300000190734863 8.0
  74.0983 14.0 17.0
  77.0405 0.6000000238418579 1.0
  79.0562 1.2000000476837158 1.0
  81.0711 0.699999988079071 1.0
  83.0507 0.5 1.0
  86.0979 1.5 2.0
  88.0769 0.4000000059604645 1.0
  89.04 14.399999618530273 17.0
  91.0557 0.800000011920929 1.0
  93.0709 0.5 1.0
  97.0657 0.6000000238418579 1.0
  100.1131 23.799999237060547 29.0
  101.0396 0.8999999761581421 1.0
  103.0554 0.800000011920929 1.0
  104.0505 0.5 1.0
  107.05 0.800000011920929 1.0
  115.055 3.0 4.0
  116.0505 832.4000244140625 999.0
  117.0581 2.799999952316284 3.0
  118.0659 3.799999952316284 5.0
  125.0283 0.5 1.0
  126.0344 1.2999999523162842 2.0
  127.0548 1.100000023841858 1.0
  128.0503 17.899999618530273 22.0
  129.071 1.0 1.0
  130.0661 15.399999618530273 18.0
  131.0737 1.2000000476837158 1.0
  132.0452 6.099999904632568 7.0
  135.0814 0.699999988079071 1.0
  140.0503 0.8999999761581421 1.0
  142.066 5.099999904632568 6.0
  143.0612 6.099999904632568 7.0
  144.0453 560.9000244140625 673.0
  145.0531 15.100000381469727 18.0
  146.0607 31.600000381469727 38.0
  152.0504 3.799999952316284 5.0
  153.0455 39.5 47.0
  154.066 3.5999999046325684 4.0
  155.0741 0.8999999761581421 1.0
  156.0817 2.700000047683716 3.0
  157.0896 5.699999809265137 7.0
  158.0609 21.799999237060547 26.0
  159.0686 3.9000000953674316 5.0
  160.0765 11.0 13.0
  166.066 0.4000000059604645 1.0
  167.0742 5.300000190734863 6.0
  168.0812 1.5 2.0
  169.0769 7.5 9.0
  170.0609 13.600000381469727 16.0
  171.0562 127.0 152.0
  172.0403 433.5 520.0
  173.0846 1.7000000476837158 2.0
  174.0548 0.5 1.0
  180.0815 0.6000000238418579 1.0
  181.0891 0.800000011920929 1.0
  182.0976 8.399999618530273 10.0
  183.1052 5.099999904632568 6.0
  184.1121 0.6000000238418579 1.0
  185.0847 1.7000000476837158 2.0
  186.0798 3.299999952316284 4.0
  187.0876 32.20000076293945 39.0
  197.1206 1.2000000476837158 1.0
  198.1284 2.700000047683716 3.0
  199.1241 4.0 5.0
  200.1082 18.899999618530273 23.0
  202.1239 6.300000190734863 8.0
  209.1087 1.100000023841858 1.0
  215.0828 717.4000244140625 861.0
  223.124 0.699999988079071 1.0
  225.14 4.599999904632568 6.0
  227.1194 23.100000381469727 28.0
  228.1032 38.0 46.0
  243.1507 9.899999618530273 12.0
  271.146 150.0 180.0
//