ACCESSION: MSBNK-HBM4EU-HB002302
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1
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$LINK: COMPTOX DTXSID3045271
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3025

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-0390000000-3dea8f69511509f95165
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0697 32929.1 4
  57.0981 21378.9 2
  72.0807 35881.4 4
  74.0963 181785.7 20
  100.1122 517777.5 56
  116.0495 849447.2 92
  130.0652 25340.1 3
  132.0444 27589 3
  144.0445 1042412.9 113
  145.0526 11457.6 1
  146.0601 115187.1 12
  157.0886 12447.9 1
  158.0602 132373.6 14
  160.0761 12225.8 1
  170.0965 15085.6 2
  171.0554 444617.1 48
  172.0395 2369091.6 256
  182.0962 55252.1 6
  187.0867 147755.3 16
  200.1071 106394.9 11
  202.1228 71550 8
  215.0817 9254951 999
  225.1388 32901.4 4
  227.1183 346644.2 37
  228.1022 819174.2 88
  243.1497 110642.9 12
  271.1444 5984491.9 646
//