ACCESSION: MSBNK-HBM4EU-HB000313
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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$EXACT_MASS: 343.2260
CH$SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
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$LINK: CHEBI 247956
CH$LINK: KEGG D00733
CH$LINK: PUBCHEM CID:3025
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2917

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.746 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 344.2334
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00xr-0190000000-80bbcca7279fb90f5f46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.5
  72.0806 C4H10N+ 1 72.0808 -2.11
  74.0963 C4H12N+ 1 74.0964 -1.39
  100.1121 C6H14N+ 1 100.1121 0.32
  116.0495 C8H6N+ 1 116.0495 0.18
  132.0449 C8H6NO+ 1 132.0444 4.08
  144.0444 C9H6NO+ 1 144.0444 0.21
  146.0601 C9H8NO+ 1 146.06 0.72
  158.0601 C10H8NO+ 1 158.06 0.22
  171.0554 C10H7N2O+ 1 171.0553 0.42
  172.0393 C10H6NO2+ 1 172.0393 0.19
  182.0963 C13H12N+ 1 182.0964 -0.43
  187.0866 C11H11N2O+ 1 187.0866 -0.12
  200.1074 C13H14NO+ 1 200.107 2.16
  202.123 C13H16NO+ 1 202.1226 1.63
  215.0816 C12H11N2O2+ 1 215.0815 0.33
  227.118 C14H15N2O+ 1 227.1179 0.3
  228.1019 C14H14NO2+ 1 228.1019 0.08
  243.1494 C15H19N2O+ 1 243.1492 0.9
  253.1339 C16H17N2O+ 1 253.1335 1.62
  271.1441 C16H19N2O2+ 1 271.1441 0.01
  344.2338 C20H30N3O2+ 1 344.2333 1.71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0697 58227.6 2
  72.0806 65668.8 2
  74.0963 1122784.1 47
  100.1121 1730390.5 73
  116.0495 367714.3 15
  132.0449 44867.6 1
  144.0444 700278.7 29
  146.0601 71608.8 3
  158.0601 100311.6 4
  171.0554 306521.4 13
  172.0393 1845777.1 78
  182.0963 73237.1 3
  187.0866 110744.4 4
  200.1074 159904.8 6
  202.123 137087.1 5
  215.0816 13833502 591
  227.118 520610.3 22
  228.1019 1684008.8 71
  243.1494 110943.2 4
  253.1339 135811 5
  271.1441 23378408 999
  344.2338 67627.2 2
//