ACCESSION: MSBNK-BAFG-CSL23111017456
RECORD_TITLE: Cocaethylene; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00pi-9000000000-b1fad46a6758b4456f25
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0242 1.1 20
  41.0398 2.1 39
  42.035 2.4 45
  44.0501 1.3 24
  50.0162 1.5 28
  51.0242 5.3 99
  55.0186 1.1 20
  55.0553 2.5 47
  56.0503 0.8 15
  57.0578 1.1 20
  65.0398 7.3 137
  67.0431 6.6 124
  67.0541 6.7 126
  68.0503 8.5 160
  70.0665 0.9 16
  77.0399 53 999
  79.0549 1.7 32
  80.0499 2 37
  81.0588 0.8 15
  81.0702 1 18
  82.0663 38.1 718
  83.0497 2.2 41
  83.0732 3.6 67
  91.0549 17.3 326
  93.0339 1.3 24
  93.0579 0.8 15
  94.066 7.1 133
  95.0728 0.7 13
  96.0812 1 18
  105.0341 10.8 203
  106.0649 1.1 20
  107.0732 1.2 22
  108.0806 2.1 39
  111.0446 0.7 13
  117.058 0.5 9
  119.0501 1.6 30
  122.0964 1.2 22
  140.0711 0.7 13
//