ACCESSION: MSBNK-HBM4EU-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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-01b9-0390000000-df2501e780c3eda33483
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  57.0726 10 6
  69.0724 1.1 1
  70.0307 1.6 1
  72.0828 5.5 3
  74.0983 29.2 18
  79.0556 1.3 1
  86.0977 1.3 1
  89.0398 4 2
  93.0713 0.8 1
  97.0658 0.8 1
  100.1131 42.6 27
  115.055 1.2 1
  116.0503 292.7 183
  117.0578 0.9 1
  118.0658 2.4 2
  128.0502 7.2 5
  130.0659 8.3 5
  132.0453 4.6 3
  135.0813 1.3 1
  142.0659 2.2 1
  143.0734 2.4 2
  144.0452 345.5 216
  145.0529 7.4 5
  146.0607 26 16
  152.0503 1.8 1
  153.0454 14.3 9
  154.066 1.8 1
  156.0813 2 1
  157.0895 4.3 3
  158.0608 21.6 13
  159.0686 2.4 1
  160.0764 6.3 4
  167.0736 3.2 2
  169.0769 2.6 2
  170.097 3.7 2
  171.0561 99.8 62
  172.0401 435.4 272
  172.113 7.2 4
  173.085 1.6 1
  182.0975 9.8 6
  183.1053 3.8 2
  184.113 0.8 1
  185.078 1.6 1
  186.0793 1.3 1
  187.0875 31.3 20
  197.1198 0.9 1
  198.1288 2.4 1
  199.1241 3.1 2
  200.1078 25.3 16
  202.1237 11.1 7
  209.1079 1.1 1
  215.0827 1598.9 999
  225.1397 6.3 4
  227.1192 49.3 31
  228.1032 100.3 63
  241.2371 1.2 1
  243.1505 14.6 9
  271.1458 1369.9 856
  288.1723 1.2 1
  344.2333 8.1 5
//