ACCESSION: MSBNK-HBM4EU-HB000315
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-01b9-0490000000-bb14704f4ae53e5e937b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.36
  72.0807 C4H10N+ 1 72.0808 -1.69
  74.0963 C4H12N+ 1 74.0964 -1.39
  100.1121 C6H14N+ 1 100.1121 0.09
  116.0495 C8H6N+ 1 116.0495 -0.15
  132.0441 C8H6NO+ 1 132.0444 -2.16
  144.0444 C9H6NO+ 1 144.0444 0.21
  146.06 C9H8NO+ 1 146.06 -0.01
  158.06 C10H8NO+ 1 158.06 -0.17
  171.0553 C10H7N2O+ 1 171.0553 0.24
  172.0393 C10H6NO2+ 1 172.0393 0.19
  182.0965 C13H12N+ 1 182.0964 0.49
  187.0867 C11H11N2O+ 1 187.0866 0.61
  200.1071 C13H14NO+ 1 200.107 0.48
  202.1227 C13H16NO+ 1 202.1226 0.05
  215.0816 C12H11N2O2+ 1 215.0815 0.26
  227.1179 C14H15N2O+ 1 227.1179 0.24
  228.1019 C14H14NO2+ 1 228.1019 -0.06
  243.1492 C15H19N2O+ 1 243.1492 0.15
  253.1331 C16H17N2O+ 1 253.1335 -1.7
  271.1441 C16H19N2O2+ 1 271.1441 0.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0696 610840.1 32
  72.0807 240805 12
  74.0963 797079.6 42
  100.1121 1903640.6 101
  116.0495 2269473.8 120
  132.0441 42590.2 2
  144.0444 3931059 208
  146.06 322943.5 17
  158.06 345893 18
  171.0553 1312002.8 69
  172.0393 6297551.5 334
  182.0965 159787.2 8
  187.0867 412802.7 21
  200.1071 292549.7 15
  202.1227 137318.6 7
  215.0816 18799398 999
  227.1179 661176.6 35
  228.1019 1845147.5 98
  243.1492 203478.3 10
  253.1331 140303 7
  271.1441 9019375 479
//