ACCESSION: MSBNK-BAFG-CSL23111017444
RECORD_TITLE: Cocaethylene; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-053r-9400000000-f6c97a0c60c58c9306d5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  42.0349 1.9 16
  44.0505 2 17
  51.0236 1.4 12
  55.0547 1.8 15
  57.0578 1.2 10
  65.0394 4.1 35
  67.0448 3.5 30
  67.0548 14.2 123
  68.0503 5.3 46
  70.0656 2.6 22
  77.0397 31.4 273
  79.0545 2.7 23
  80.0498 1.2 10
  81.0707 2.7 23
  82.0665 114.9 999
  83.0504 5 43
  83.0735 9.9 86
  91.0549 35.5 308
  93.0343 3.4 29
  93.0699 4.5 39
  94.0658 8.3 72
  96.0813 4 34
  105.0347 48.4 420
  107.0735 2.1 18
  108.0814 16.4 142
  111.0446 6.5 56
  117.0577 1.2 10
  119.0496 17.2 149
  122.0969 12.6 109
  132.0802 1.5 13
  135.0674 2.3 19
  140.0712 2.7 23
  150.0915 10.1 87
  168.102 6.3 54
  196.1331 12.9 112
//