MassBank Record: HB000333

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Dibucaine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB000333
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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$SPLASH: splash10-014i-0900000000-2f841ca0e05932be0f54
PK$ANNOTATION: 57.0696 C4H9+ 1 57.0699 -4.74
  72.0806 C4H10N+ 1 72.0808 -1.94
  74.0964 C4H12N+ 1 74.0964 -0.83
  89.0385 C7H5+ 1 89.0386 -0.48
  100.112 C6H14N+ 1 100.1121 -0.31
  115.0544 C9H7+ 1 115.0542 1.54
  116.0494 C8H6N+ 1 116.0495 -0.53
  117.0572 C8H7N+ 1 117.0573 -1.03
  118.0657 C8H8N+ 1 118.0651 4.55
  128.0495 C9H6N+ 1 128.0495 0.48
  129.0448 C8H5N2+ 1 129.0447 0.97
  130.0652 C9H8N+ 1 130.0651 0.34
  134.06 C8H8NO+ 1 134.06 -0.1
  142.0648 C10H8N+ 1 142.0651 -2.42
  143.0363 C9H5NO+ 1 143.0366 -2.12
  143.0603 C9H7N2+ 1 143.0604 -0.56
  143.0728 C10H9N+ 1 143.073 -1.22
  144.0443 C9H6NO+ 1 144.0444 -0.51
  145.052 C9H7NO+ 1 145.0522 -1.45
  146.0596 C9H8NO+ 1 146.06 -2.9
  153.0448 C10H5N2+ 1 153.0447 0.53
  157.0884 C11H11N+ 1 157.0886 -1.39
  160.0757 C10H10NO+ 1 160.0757 0.15
  167.0722 C12H9N+ 1 167.073 -4.51
  169.0764 C11H9N2+ 1 169.076 1.99
  170.0601 C11H8NO+ 1 170.06 0.15
  171.0552 C10H7N2O+ 1 171.0553 -0.81
  172.0392 C10H6NO2+ 1 172.0393 -0.49
  215.0819 C12H11N2O2+ 1 215.0815 1.97
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0696 470847.0 23.0
  72.0806 222153.0 11.0
  74.0964 142689.0 7.0
  89.0385 911246.0 45.0
  100.112 174214.0 8.0
  115.0544 85145.6015625 4.0
  116.0494 1.99729E7 999.0
  117.0572 105388.0 5.0
  118.0657 62063.30078125 3.0
  128.0495 242872.0 12.0
  129.0448 52366.5 2.0
  130.0652 141893.0 7.0
  134.06 279168.0 13.0
  142.0648 51392.80078125 2.0
  143.0363 120739.0 6.0
  143.0603 96977.5 4.0
  143.0728 54522.3984375 2.0
  144.0443 1824430.0 91.0
  145.052 220120.0 11.0
  146.0596 60436.1015625 3.0
  153.0448 295838.0 14.0
  157.0884 56270.19921875 2.0
  160.0757 38074.69921875 1.0
  167.0722 48506.5 2.0
  169.0764 35760.1015625 1.0
  170.0601 46448.8984375 2.0
  171.0552 511742.0 25.0
  172.0392 291321.0 14.0
  215.0819 48748.3984375 2.0
//