MassBank Record: HB000341

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Dibucaine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000341
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 130%; 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$EXACT_MASS: 343.226
CH$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: CHEMSPIDER 2917
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: KEGG D00733
CH$LINK: PUBCHEM CID:3025

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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-2900000000-62a7ecb9a9eaa0eef4f9
PK$ANNOTATION: 57.0696 C4H9+ 1 57.0699 -4.62
  72.0806 C4H10N+ 1 72.0808 -1.81
  89.0385 C7H5+ 1 89.0386 -0.52
  90.0337 C6H4N+ 1 90.0338 -1.17
  91.0545 C7H7+ 1 91.0542 2.82
  115.0418 C8H5N+ 1 115.0417 0.89
  115.0541 C9H7+ 1 115.0542 -0.99
  116.0494 C8H6N+ 1 116.0495 -0.55
  117.0572 C8H7N+ 1 117.0573 -1.12
  128.0494 C9H6N+ 1 128.0495 -0.37
  129.0446 C8H5N2+ 1 129.0447 -1.05
  130.0653 C9H8N+ 1 130.0651 1.39
  134.06 C8H8NO+ 1 134.06 -0.64
  143.0364 C9H5NO+ 1 143.0366 -1.37
  144.0443 C9H6NO+ 1 144.0444 -0.52
  145.0522 C9H7NO+ 1 145.0522 -0.2
  153.0446 C10H5N2+ 1 153.0447 -0.53
  154.0396 C9H4N3+ 1 154.04 -2.28
  171.0552 C10H7N2O+ 1 171.0553 -0.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0696 59145.69921875 8.0
  72.0806 45793.19921875 6.0
  89.0385 1619700.0 231.0
  90.0337 36407.6015625 5.0
  91.0545 27342.5 3.0
  115.0418 25986.099609375 3.0
  115.0541 39872.6015625 5.0
  116.0494 6979470.0 999.0
  117.0572 61006.3984375 8.0
  128.0494 64706.30078125 9.0
  129.0446 39543.0 5.0
  130.0653 42932.19921875 6.0
  134.06 167773.0 24.0
  143.0364 46854.8984375 6.0
  144.0443 162950.0 23.0
  145.0522 57328.8984375 8.0
  153.0446 121909.0 17.0
  154.0396 44704.69921875 6.0
  171.0552 51463.8984375 7.0
//