ACCESSION: MSBNK-BAFG-CSL23111019362
RECORD_TITLE: Ecgonine ethyl ester; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-015l-9000000000-fa203915d5f7d0470eab
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  35.9996 0.1 83
  37.0086 0.3 249
  38.0163 0.3 249
  39.024 1.2 999
  40.0203 0.1 83
  41.0271 0.3 249
  41.0396 0.4 333
  42.0353 0.5 416
  43.0179 0.1 83
  43.0433 0.1 83
  51.0235 0.5 416
  52.0322 0.1 83
  53.0387 0.3 249
  54.0349 0.1 83
  55.0554 0.2 166
  56.0497 0.2 166
  57.0568 0.1 83
  65.0386 0.4 333
  67.0427 0.7 582
  67.0548 0.1 83
  68.0495 0.5 416
  77.0378 0.1 83
  77.0416 0.1 83
  78.0349 0.2 166
  79.0422 0.6 499
  80.0494 0.7 582
  82.0663 0.4 333
  91.0582 0.3 249
  94.0659 0.3 249
//