ACCESSION: MSBNK-HBM4EU-HB000316
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 8.769 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 344.233
MS$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$SPLASH: splash10-00di-0090000000-ed0d5172bbf89b982e2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0963 C4H12N+ 1 74.0964 -1.36
  86.0962 C5H12N+ 1 86.0964 -2.63
  100.112 C6H14N+ 1 100.1121 -0.35
  116.0494 C8H6N+ 1 116.0495 -0.42
  144.0444 C9H6NO+ 1 144.0444 -0.15
  158.0596 C10H8NO+ 1 158.06 -2.76
  171.0553 C10H7N2O+ 1 171.0553 0.25
  172.0393 C10H6NO2+ 1 172.0393 0.02
  187.0864 C11H11N2O+ 1 187.0866 -0.77
  200.1066 C13H14NO+ 1 200.107 -1.95
  202.1232 C13H16NO+ 1 202.1226 2.92
  215.0815 C12H11N2O2+ 1 215.0815 0.07
  227.1178 C14H15N2O+ 1 227.1179 -0.47
  228.1018 C14H14NO2+ 1 228.1019 -0.37
  243.1487 C15H19N2O+ 1 243.1492 -2.09
  253.1339 C16H17N2O+ 1 253.1335 1.31
  271.1441 C16H19N2O2+ 1 271.1441 -0.02
  344.2332 C20H30N3O2+ 1 344.2333 -0.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0963 1385884.2 44
  86.0962 48341.2 1
  100.112 1859836.4 59
  116.0494 98983.9 3
  144.0444 258053.8 8
  158.0596 56020 1
  171.0553 115683.5 3
  172.0393 774950.8 24
  187.0864 44406.6 1
  200.1066 51397.4 1
  202.1232 86239.4 2
  215.0815 9347979 299
  227.1178 341436.5 10
  228.1018 1299902.2 41
  243.1487 40954.5 1
  253.1339 87727.1 2
  271.1441 31192592 999
  344.2332 354576.7 11
//