ACCESSION: MSBNK-HBM4EU-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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
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 0.9 1
  57.0725 17.2 21
  62.0173 0.4 1
  63.0252 1.1 1
  67.0557 0.5 1
  69.0717 1.3 2
  70.0309 1.7 2
  72.0829 6.3 8
  74.0983 14 17
  77.0405 0.6 1
  79.0562 1.2 1
  81.0711 0.7 1
  83.0507 0.5 1
  86.0979 1.5 2
  88.0769 0.4 1
  89.04 14.4 17
  91.0557 0.8 1
  93.0709 0.5 1
  97.0657 0.6 1
  100.1131 23.8 29
  101.0396 0.9 1
  103.0554 0.8 1
  104.0505 0.5 1
  107.05 0.8 1
  115.055 3 4
  116.0505 832.4 999
  117.0581 2.8 3
  118.0659 3.8 5
  125.0283 0.5 1
  126.0344 1.3 2
  127.0548 1.1 1
  128.0503 17.9 22
  129.071 1 1
  130.0661 15.4 18
  131.0737 1.2 1
  132.0452 6.1 7
  135.0814 0.7 1
  140.0503 0.9 1
  142.066 5.1 6
  143.0612 6.1 7
  144.0453 560.9 673
  145.0531 15.1 18
  146.0607 31.6 38
  152.0504 3.8 5
  153.0455 39.5 47
  154.066 3.6 4
  155.0741 0.9 1
  156.0817 2.7 3
  157.0896 5.7 7
  158.0609 21.8 26
  159.0686 3.9 5
  160.0765 11 13
  166.066 0.4 1
  167.0742 5.3 6
  168.0812 1.5 2
  169.0769 7.5 9
  170.0609 13.6 16
  171.0562 127 152
  172.0403 433.5 520
  173.0846 1.7 2
  174.0548 0.5 1
  180.0815 0.6 1
  181.0891 0.8 1
  182.0976 8.4 10
  183.1052 5.1 6
  184.1121 0.6 1
  185.0847 1.7 2
  186.0798 3.3 4
  187.0876 32.2 39
  197.1206 1.2 1
  198.1284 2.7 3
  199.1241 4 5
  200.1082 18.9 23
  202.1239 6.3 8
  209.1087 1.1 1
  215.0828 717.4 861
  223.124 0.7 1
  225.14 4.6 6
  227.1194 23.1 28
  228.1032 38 46
  243.1507 9.9 12
  271.146 150 180
//