ACCESSION: MSBNK-BAFG-CSL23111017458
RECORD_TITLE: Cocaethylene; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0059-9000000000-04393fdb3eb13d1daa2e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0241 1.9 36
  41.0398 2.5 47
  42.0353 2.7 51
  44.0506 0.7 13
  50.0163 2 37
  51.024 9.2 174
  53.0393 0.8 15
  55.0188 0.7 13
  55.0551 1.9 36
  56.0506 1.1 20
  57.0586 0.8 15
  65.0396 7.9 149
  67.043 7.7 145
  67.054 4.1 77
  68.0505 7.6 144
  70.0665 0.5 9
  77.0398 52.7 999
  78.0343 0.8 15
  79.0555 1.5 28
  80.0504 2.1 39
  81.0577 0.6 11
  81.0706 0.6 11
  82.0662 27.5 521
  83.0497 1.5 28
  83.0738 2.1 39
  91.0549 11 208
  93.034 0.6 11
  93.0594 0.5 9
  94.0657 7.5 142
  96.0802 0.6 11
  105.0339 4.4 83
  106.0661 1.1 20
  107.0737 0.9 17
  108.0816 1 18
  117.0576 0.8 15
  119.05 0.9 17
//