MassBank Record: HB000331

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Dibucaine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

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

ACCESSION: HB000331
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 8.747 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$SPLASH: splash10-014i-0900000000-c112c2968b3f435f2e0a
PK$ANNOTATION: 57.0696 C4H9+ 1 57.0699 -4.28
  72.0807 C4H10N+ 1 72.0808 -1.41
  74.0963 C4H12N+ 1 74.0964 -1.35
  86.0964 C5H12N+ 1 86.0964 -0.8
  89.0386 C7H5+ 1 89.0386 0.72
  100.112 C6H14N+ 1 100.1121 -0.76
  115.0546 C9H7+ 1 115.0542 2.87
  116.0494 C8H6N+ 1 116.0495 -0.27
  117.057 C8H7N+ 1 117.0573 -2.46
  118.0651 C8H8N+ 1 118.0651 -0.42
  128.0495 C9H6N+ 1 128.0495 0.01
  130.0651 C9H8N+ 1 130.0651 0.11
  132.0442 C8H6NO+ 1 132.0444 -1.35
  134.0601 C8H8NO+ 1 134.06 0.24
  142.0651 C10H8N+ 1 142.0651 -0.16
  143.0368 C9H5NO+ 1 143.0366 1.83
  143.0602 C9H7N2+ 1 143.0604 -1.41
  143.0729 C10H9N+ 1 143.073 -0.15
  144.0444 C9H6NO+ 1 144.0444 -0.2
  145.0521 C9H7NO+ 1 145.0522 -0.61
  146.0599 C9H8NO+ 1 146.06 -1.23
  153.0447 C10H5N2+ 1 153.0447 -0.46
  157.0888 C11H11N+ 1 157.0886 1.14
  160.0762 C10H10NO+ 1 160.0757 3.39
  167.0723 C12H9N+ 1 167.073 -4.14
  169.0764 C11H9N2+ 1 169.076 2.44
  170.0602 C11H8NO+ 1 170.06 0.95
  171.0552 C10H7N2O+ 1 171.0553 -0.27
  172.0393 C10H6NO2+ 1 172.0393 -0.04
  215.0816 C12H11N2O2+ 1 215.0815 0.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0696 374969.0 36.0
  72.0807 185738.0 17.0
  74.0963 105517.0 10.0
  86.0964 23402.19921875 2.0
  89.0386 157843.0 15.0
  100.112 149347.0 14.0
  115.0546 28609.900390625 2.0
  116.0494 1.03783E7 999.0
  117.057 24138.099609375 2.0
  118.0651 28122.900390625 2.0
  128.0495 121548.0 11.0
  130.0651 114085.0 10.0
  132.0442 27626.900390625 2.0
  134.0601 82935.296875 7.0
  142.0651 59171.6015625 5.0
  143.0368 33537.69921875 3.0
  143.0602 39635.30078125 3.0
  143.0729 26971.400390625 2.0
  144.0444 1903470.0 183.0
  145.0521 177804.0 17.0
  146.0599 89320.296875 8.0
  153.0447 180785.0 17.0
  157.0888 37601.30078125 3.0
  160.0762 32651.900390625 3.0
  167.0723 19382.30078125 1.0
  169.0764 21845.30078125 2.0
  170.0602 43171.5 4.0
  171.0552 488010.0 46.0
  172.0393 520594.0 50.0
  215.0816 157900.0 15.0
//