MassBank Record: HB000335

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Dibucaine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

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

ACCESSION: HB000335
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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$SPLASH: splash10-014i-1900000000-1b29cd9ec7e66bca96cd
PK$ANNOTATION: 57.0697 C4H9+ 1 57.0699 -3.41
  72.0807 C4H10N+ 1 72.0808 -0.99
  74.0964 C4H12N+ 1 74.0964 0.2
  86.0966 C5H12N+ 1 86.0964 2.39
  89.0386 C7H5+ 1 89.0386 0.55
  100.1122 C6H14N+ 1 100.1121 1.37
  115.0543 C9H7+ 1 115.0542 1.01
  116.0495 C8H6N+ 1 116.0495 0.45
  117.0574 C8H7N+ 1 117.0573 0.93
  118.0656 C8H8N+ 1 118.0651 4.04
  128.0496 C9H6N+ 1 128.0495 0.72
  129.0446 C8H5N2+ 1 129.0447 -1.16
  130.0654 C9H8N+ 1 130.0651 2.34
  132.0446 C8H6NO+ 1 132.0444 1.88
  134.0601 C8H8NO+ 1 134.06 0.36
  142.0649 C10H8N+ 1 142.0651 -1.45
  143.0369 C9H5NO+ 1 143.0366 2.04
  143.0606 C9H7N2+ 1 143.0604 1.36
  143.0731 C10H9N+ 1 143.073 1.23
  144.0444 C9H6NO+ 1 144.0444 0.33
  145.0523 C9H7NO+ 1 145.0522 0.33
  146.0599 C9H8NO+ 1 146.06 -0.71
  153.0447 C10H5N2+ 1 153.0447 -0.06
  157.0893 C11H11N+ 1 157.0886 4.54
  167.0735 C12H9N+ 1 167.073 3.26
  171.0555 C10H7N2O+ 1 171.0553 1.42
  172.0394 C10H6NO2+ 1 172.0393 0.58
  215.0804 C12H11N2O2+ 1 215.0815 -4.91
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0697 292061.0 13.0
  72.0807 249620.0 11.0
  74.0964 84708.6015625 3.0
  86.0966 55004.8984375 2.0
  89.0386 2537430.0 117.0
  100.1122 115111.0 5.0
  115.0543 91446.5 4.0
  116.0495 2.16085E7 999.0
  117.0574 107637.0 4.0
  118.0656 43429.30078125 2.0
  128.0496 230282.0 10.0
  129.0446 67741.296875 3.0
  130.0654 219850.0 10.0
  132.0446 56428.3984375 2.0
  134.0601 446419.0 20.0
  142.0649 66302.6015625 3.0
  143.0369 105025.0 4.0
  143.0606 80597.203125 3.0
  143.0731 83777.5 3.0
  144.0444 1068320.0 49.0
  145.0523 248641.0 11.0
  146.0599 49210.5 2.0
  153.0447 395612.0 18.0
  157.0893 44927.19921875 2.0
  167.0735 51523.80078125 2.0
  171.0555 248758.0 11.0
  172.0394 70579.0 3.0
  215.0804 40524.80078125 1.0
//