MassBank Record: HB000340

Home Search Record Index Data Privacy Imprint

Dibucaine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

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

ACCESSION: HB000340
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 8.735 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: 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$SPLASH: splash10-014i-1900000000-6cc51daebe7e7a950914
PK$ANNOTATION: 72.0805 C4H10N+ 1 72.0808 -3.51
  74.0961 C4H12N+ 1 74.0964 -4.59
  89.0385 C7H5+ 1 89.0386 -0.69
  100.1121 C6H14N+ 1 100.1121 -0.25
  115.0541 C9H7+ 1 115.0542 -1.17
  116.0494 C8H6N+ 1 116.0495 -0.66
  117.0572 C8H7N+ 1 117.0573 -1.22
  128.0494 C9H6N+ 1 128.0495 -0.6
  130.065 C9H8N+ 1 130.0651 -0.6
  132.0444 C8H6NO+ 1 132.0444 -0.06
  134.0599 C8H8NO+ 1 134.06 -0.73
  142.065 C10H8N+ 1 142.0651 -0.82
  143.0364 C9H5NO+ 1 143.0366 -1.29
  143.0604 C9H7N2+ 1 143.0604 0.49
  143.0726 C10H9N+ 1 143.073 -2.52
  144.0443 C9H6NO+ 1 144.0444 -0.64
  145.0519 C9H7NO+ 1 145.0522 -1.9
  146.0601 C9H8NO+ 1 146.06 0.73
  153.0447 C10H5N2+ 1 153.0447 -0.44
  154.0396 C9H4N3+ 1 154.04 -2.59
  170.0599 C11H8NO+ 1 170.06 -0.77
  171.0551 C10H7N2O+ 1 171.0553 -1.09
  172.0394 C10H6NO2+ 1 172.0393 0.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  72.0805 170888.0 8.0
  74.0961 66528.6015625 3.0
  89.0385 3579830.0 171.0
  100.1121 59772.30078125 2.0
  115.0541 95745.8984375 4.0
  116.0494 2.08338E7 999.0
  117.0572 131742.0 6.0
  128.0494 195648.0 9.0
  130.065 164425.0 7.0
  132.0444 49598.8984375 2.0
  134.0599 511061.0 24.0
  142.065 54415.8984375 2.0
  143.0364 100211.0 4.0
  143.0604 45008.69921875 2.0
  143.0726 72309.6015625 3.0
  144.0443 717559.0 34.0
  145.0519 205352.0 9.0
  146.0601 52793.0 2.0
  153.0447 346129.0 16.0
  154.0396 82087.1015625 3.0
  170.0599 42791.30078125 2.0
  171.0551 169084.0 8.0
  172.0394 57659.19921875 2.0
//