ACCESSION: MSBNK-BAFG-CSL23111017445
RECORD_TITLE: Cocaethylene; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Cocaethylene
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₈H₂₃NO₄
CH$EXACT_MASS: 317.1627
CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
CH$LINK: CAS 529-38-4
CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.013 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053s-6900000000-04bd64ccaba948be39c4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  44.0508 3.2 24
  65.0396 1.6 12
  67.0431 2 15
  67.0548 6.2 47
  68.0505 2.4 18
  70.066 1.5 11
  77.0396 12.1 92
  79.055 1.7 12
  81.07 2.1 15
  82.0664 131.3 999
  83.0499 2.2 16
  83.0737 5.5 41
  91.055 24.5 186
  93.0336 2.7 20
  93.0705 6.2 47
  94.0656 4 30
  96.081 4.4 33
  105.0346 49.1 373
  108.0816 25.9 197
  111.0448 6.6 50
  119.0497 25.1 190
  122.097 18.1 137
  132.0815 2.2 16
  135.0684 1.6 12
  140.071 3 22
  150.0919 32.6 248
  168.1023 15.3 116
  196.134 122.4 931
//