ACCESSION: MSBNK-HBM4EU-HB000343
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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 8.751 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 344.2333
MS$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$SPLASH: splash10-014i-3900000000-048a75587dbcb3000384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.08
  63.0227 C5H3+ 1 63.0229 -3.29
  72.0807 C4H10N+ 1 72.0808 -1.7
  89.0385 C7H5+ 1 89.0386 -0.43
  90.0338 C6H4N+ 1 90.0338 -0.41
  115.0416 C8H5N+ 1 115.0417 -0.7
  115.0538 C9H7+ 1 115.0542 -3.51
  116.0494 C8H6N+ 1 116.0495 -0.49
  117.0571 C8H7N+ 1 117.0573 -1.31
  128.0494 C9H6N+ 1 128.0495 -0.25
  129.0446 C8H5N2+ 1 129.0447 -0.58
  130.0653 C9H8N+ 1 130.0651 1.39
  134.06 C8H8NO+ 1 134.06 -0.07
  143.0367 C9H5NO+ 1 143.0366 0.66
  144.0443 C9H6NO+ 1 144.0444 -0.3
  145.0521 C9H7NO+ 1 145.0522 -0.62
  153.0445 C10H5N2+ 1 153.0447 -1.63
  154.0398 C9H4N3+ 1 154.04 -0.99
  171.055 C10H7N2O+ 1 171.0553 -1.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0696 64854.6 6
  63.0227 62624.9 6
  72.0807 48721.4 4
  89.0385 4477456.5 451
  90.0338 100102.3 10
  115.0416 102971.6 10
  115.0538 66542.7 6
  116.0494 9913641 999
  117.0571 97522.1 9
  128.0494 98639.6 9
  129.0446 59170.4 5
  130.0653 85214.7 8
  134.06 291263.9 29
  143.0367 68357.2 6
  144.0443 177199.5 17
  145.0521 85380.1 8
  153.0445 163506 16
  154.0398 86153.8 8
  171.055 42678.9 4
//