ACCESSION: MSBNK-BAFG-CSL23111019368
RECORD_TITLE: Ecgonine ethyl ester; 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$NAME: Ecgonine ethyl ester
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₁₉NO₃
CH$EXACT_MASS: 213.1365
CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O
CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3
CH$LINK: CAS 70939-97-8
CH$LINK: INCHIKEY ABDMBNAKYBUEEX-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 2.108 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 214.1438
MS$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$SPLASH: splash10-001i-9200000000-ab236e5b9a864f14c1e5
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0247 0.4 21
  41.0397 0.4 21
  42.0351 0.7 36
  44.0512 0.3 15
  55.0553 0.4 21
  56.0507 0.2 10
  57.0585 0.6 31
  65.0395 1 52
  67.043 1 52
  67.0547 2.1 110
  68.0506 1.7 89
  69.0348 0.4 21
  70.0662 0.4 21
  71.0137 0.4 21
  77.0392 0.6 31
  79.0555 0.2 10
  80.0504 0.8 42
  81.0582 0.3 15
  82.0663 19 999
  83.0501 1 52
  83.0731 1.7 89
  84.0816 0.8 42
  91.0547 2.8 147
  93.0351 0.3 15
  93.0701 0.4 21
  94.066 1.3 68
  95.0738 0.2 10
  96.0812 1 52
  100.0754 0.9 47
  106.0653 0.2 10
  108.0804 0.8 42
  111.0434 0.7 36
  119.0499 1.3 68
  122.0969 1 52
  124.1099 0.5 26
  132.0793 0.3 15
  140.0723 0.6 31
  150.0912 0.8 42
  168.1026 2 105
  196.134 3.2 168
  214.1441 0.7 36
//