ACCESSION: MSBNK-HBM4EU-HB000336
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 8.735 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$SPLASH: splash10-014i-0900000000-39a573cde3be0b404483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -2.77
  74.0963 C4H12N+ 1 74.0964 -1.29
  86.0963 C5H12N+ 1 86.0964 -1.86
  89.0385 C7H5+ 1 89.0386 -1.04
  100.112 C6H14N+ 1 100.1121 -0.78
  116.0494 C8H6N+ 1 116.0495 -0.59
  117.0573 C8H7N+ 1 117.0573 -0.37
  118.0651 C8H8N+ 1 118.0651 -0.61
  128.0495 C9H6N+ 1 128.0495 0.35
  130.065 C9H8N+ 1 130.0651 -0.84
  134.0601 C8H8NO+ 1 134.06 0.29
  143.0361 C9H5NO+ 1 143.0366 -2.99
  143.0602 C9H7N2+ 1 143.0604 -0.9
  143.0723 C10H9N+ 1 143.073 -4.23
  144.0443 C9H6NO+ 1 144.0444 -0.32
  145.052 C9H7NO+ 1 145.0522 -1.16
  146.0601 C9H8NO+ 1 146.06 0.62
  153.0446 C10H5N2+ 1 153.0447 -0.84
  169.0073 C14H+ 1 169.0073 0.14
  171.0553 C10H7N2O+ 1 171.0553 -0.2
  172.0392 C10H6NO2+ 1 172.0393 -0.6
  215.0815 C12H11N2O2+ 1 215.0815 -0.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  72.0806 164195.4 14
  74.0963 96700.3 8
  86.0963 32091.3 2
  89.0385 277205 23
  100.112 137396.9 11
  116.0494 11656355 999
  117.0573 30740 2
  118.0651 27910.6 2
  128.0495 136471.4 11
  130.065 110372 9
  134.0601 113388.5 9
  143.0361 25655.2 2
  143.0602 60929.9 5
  143.0723 34025.4 2
  144.0443 1593400.6 136
  145.052 181387.2 15
  146.0601 65819.2 5
  153.0446 166844.9 14
  169.0073 24571.3 2
  171.0553 431606.2 36
  172.0392 316364.4 27
  215.0815 73163.8 6
//