ACCESSION: MSBNK-HBM4EU-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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-01b9-0980000000-003f53ee9b382866c3b0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0567 0.7 1
  57.0725 14.6 12
  69.0721 1.1 1
  70.0305 2.2 2
  72.0827 7.1 6
  74.0983 19.7 16
  79.0561 1.1 1
  81.0712 0.6 1
  86.0978 1.3 1
  89.0399 7.8 6
  97.0655 0.8 1
  100.1132 34 27
  101.0394 0.7 1
  107.0502 0.7 1
  115.0554 2.1 2
  116.0504 540.4 437
  117.0581 2 2
  118.0659 3.7 3
  126.0344 0.8 1
  127.0553 0.7 1
  128.0502 12 10
  129.0706 1.1 1
  130.0661 12.6 10
  131.0738 0.9 1
  132.0452 6.1 5
  135.0809 1.1 1
  140.0502 0.8 1
  142.066 3.1 2
  143.0613 4.3 4
  144.0453 509.2 411
  145.0531 11 9
  146.0608 31.2 25
  152.0505 2.7 2
  153.0455 28.5 23
  154.0659 3.1 2
  155.0616 0.8 1
  156.0816 2.3 2
  157.0894 5.4 4
  158.0608 24.5 20
  159.0686 3.2 3
  160.0765 9.3 8
  167.0736 5.1 4
  168.0815 1.2 1
  169.0769 4.6 4
  170.061 12.9 10
  171.0562 131.2 106
  172.0403 505.3 408
  172.1132 7.4 6
  173.0843 2.1 2
  174.056 0.7 1
  182.0975 10.3 8
  183.1051 5.2 4
  184.1129 0.7 1
  185.0849 1.9 2
  186.0798 1.8 1
  187.0876 35.2 28
  197.1195 1.2 1
  198.1287 3.4 3
  199.1241 4.4 4
  200.108 24.4 20
  202.1239 9.8 8
  209.1086 1.2 1
  215.0828 1236.7 999
  225.1401 6.3 5
  227.1192 39.4 32
  228.1033 73 59
  241.2366 0.7 1
  243.1507 13.8 11
  271.1459 506 409
  344.2333 0.4 0
//