MassBank Record: HB002657

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Dibucaine; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

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

ACCESSION: HB002657
RECORD_TITLE: Dibucaine; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-01b9-0980000000-003f53ee9b382866c3b0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0567 0.699999988079071 1.0
  57.0725 14.600000381469727 12.0
  69.0721 1.100000023841858 1.0
  70.0305 2.200000047683716 2.0
  72.0827 7.099999904632568 6.0
  74.0983 19.700000762939453 16.0
  79.0561 1.100000023841858 1.0
  81.0712 0.6000000238418579 1.0
  86.0978 1.2999999523162842 1.0
  89.0399 7.800000190734863 6.0
  97.0655 0.800000011920929 1.0
  100.1132 34.0 27.0
  101.0394 0.699999988079071 1.0
  107.0502 0.699999988079071 1.0
  115.0554 2.0999999046325684 2.0
  116.0504 540.4000244140625 437.0
  117.0581 2.0 2.0
  118.0659 3.700000047683716 3.0
  126.0344 0.800000011920929 1.0
  127.0553 0.699999988079071 1.0
  128.0502 12.0 10.0
  129.0706 1.100000023841858 1.0
  130.0661 12.600000381469727 10.0
  131.0738 0.8999999761581421 1.0
  132.0452 6.099999904632568 5.0
  135.0809 1.100000023841858 1.0
  140.0502 0.800000011920929 1.0
  142.066 3.0999999046325684 2.0
  143.0613 4.300000190734863 4.0
  144.0453 509.20001220703125 411.0
  145.0531 11.0 9.0
  146.0608 31.200000762939453 25.0
  152.0505 2.700000047683716 2.0
  153.0455 28.5 23.0
  154.0659 3.0999999046325684 2.0
  155.0616 0.800000011920929 1.0
  156.0816 2.299999952316284 2.0
  157.0894 5.400000095367432 4.0
  158.0608 24.5 20.0
  159.0686 3.200000047683716 3.0
  160.0765 9.300000190734863 8.0
  167.0736 5.099999904632568 4.0
  168.0815 1.2000000476837158 1.0
  169.0769 4.599999904632568 4.0
  170.061 12.899999618530273 10.0
  171.0562 131.1999969482422 106.0
  172.0403 505.29998779296875 408.0
  172.1132 7.400000095367432 6.0
  173.0843 2.0999999046325684 2.0
  174.056 0.699999988079071 1.0
  182.0975 10.300000190734863 8.0
  183.1051 5.199999809265137 4.0
  184.1129 0.699999988079071 1.0
  185.0849 1.899999976158142 2.0
  186.0798 1.7999999523162842 1.0
  187.0876 35.20000076293945 28.0
  197.1195 1.2000000476837158 1.0
  198.1287 3.4000000953674316 3.0
  199.1241 4.400000095367432 4.0
  200.108 24.399999618530273 20.0
  202.1239 9.800000190734863 8.0
  209.1086 1.2000000476837158 1.0
  215.0828 1236.699951171875 999.0
  225.1401 6.300000190734863 5.0
  227.1192 39.400001525878906 32.0
  228.1033 73.0 59.0
  241.2366 0.699999988079071 1.0
  243.1507 13.800000190734863 11.0
  271.1459 506.0 409.0
  344.2333 0.4000000059604645 0.0
//